Electron Density Topology of Crystalline Solids at High Pressure

Chapter
First Online:

Abstract

This chapter focuses on the electron density in solids under external stress. The modifications of electronic configurations and chemical bonding are studied through analysis of direct space indicators. Examples are given of elemental solids, ionic compounds and molecular crystals, including many experimental evidences.

Keywords

Valence Electron Bond Critical Point Electron Localization Function Molecular Solid Hexagonal Plane 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
This is a preview of subscription content, log in to check access.

References

  1. 1.
    Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, OxfordGoogle Scholar
  2. 2.
    Bader RFW (1985) Atoms in molecules. Acc Chem Res 18:9–15CrossRefGoogle Scholar
  3. 3.
    Bader RFW (1991) A quantum theory of molecular structure and its applications. Chem Rev 91:893–928CrossRefGoogle Scholar
  4. 4.
    Becke A, Edgecombe K (1990) A simple measure of electron localization in atomic and molecular systems. J Chem Phys 92:5397–5403CrossRefGoogle Scholar
  5. 5.
    Silvi B, Savin A (1994) Classification of chemical bonds based on topological analysis of electron localization functions. Nature 371:683–686CrossRefGoogle Scholar
  6. 6.
    Burdett JK, McCirmick TA (1998) Electron localization in molecules and solids: the meaning of ELF. J Phys Chem A 102:6366–6372CrossRefGoogle Scholar
  7. 7.
    Heine V (2000) As weird as they come. Nature 403:836–837CrossRefGoogle Scholar
  8. 8.
    Bonev AA, Schwegler E, Ogitsu T, Galli G (2004) A quantum fluid of metallic hydrogen suggested by first-principles calculations. Nature 431:669–672CrossRefGoogle Scholar
  9. 9.
    Babaev E, Sudboø A, Ashcroft NW (2004) A superconductor to superfluid phase transition in liquid metallic hydrogen. Nature 431:666–668CrossRefGoogle Scholar
  10. 10.
    Tse JS (2004) In: Sham TK (ed) Chemical application of synchrotron radiation, vol 2. Word Scientific, SingaporeGoogle Scholar
  11. 11.
    (a) McMahon MI, Nelmes RJ, Rekhi S (2001) Complex crystal structure of cesium-III. Phys Rev Lett 87:255502; (b) Nelmes RJ, McMahon MI, Loveday JS, Rekhi S (2002) Structure of Rb-III: novel modulated stacking structures in alkali metals. Phys Rev Lett 88:155503Google Scholar
  12. 12.
    McMahon MI, Rekhi S, Nelmes RJ (2001) Pressure dependent incommensuration in Rb-IV. Phys Rev Lett 87:055501CrossRefGoogle Scholar
  13. 13.
    Schwarz U, Grzechnik A, Syassen K, Loa I, Hanfland M (1999) Rubidium-IV: a high pressure phase with complex crystal structure. Phys Rev Lett 83:4085–4088CrossRefGoogle Scholar
  14. 14.
    McMahon MI, Hejny C, Loveday JS, Lundegaard LF (2004) Confirmation of the incommensurate nature of Se-IV at pressures below 70 GPa. Phys Rev B 70:054101CrossRefGoogle Scholar
  15. 15.
    McMahon MI, Nelmes RJ (2004) Chain “melting” in the composite Rb-IV structure. Phys Rev Lett 93:055501CrossRefGoogle Scholar
  16. 16.
    Grochala W, Hoffmann R, Fengand J, Ashcroft NW (2007) The chemical imagination at work in very tight places. Angew Chem 46:3620–3642CrossRefGoogle Scholar
  17. 17.
    Tse JS (2005) Crystallography of selected high pressure elemental solids. Z Kristallogr 220:521–530CrossRefGoogle Scholar
  18. 18.
    McMahon MI, Nelmes RJ (1993) New high-pressure phase of Si. Phys Rev B 47:8337–8340CrossRefGoogle Scholar
  19. 19.
    Olijnyk H, Sikka SK, Holzapfel WB (1984) Structural phase transitions in Si and Ge under pressures up to 50 GPa. Phys Lett A 103:137–140CrossRefGoogle Scholar
  20. 20.
    Hu JZ, Spain IL (1984) Phases of silicon at high pressure. Solid State Commun 51:263–266CrossRefGoogle Scholar
  21. 21.
    Hanfland M, Schwarz U, Syassen K, Takemura K (1999) Crystal structure of the high-pressure phase silicon VI. Phys Rev Lett 82:1197–1200CrossRefGoogle Scholar
  22. 22.
    Duclos SJ, Vohra YK, Ruoff AL (1987) Hcp to fcc transition in silicon at 78 GPa and studies to 100 GPa. Phys Rev Lett 58:775–777CrossRefGoogle Scholar
  23. 23.
    Savin A, Jepsen O, Flad J, Andersen OK, Preuss H, Von Schering HG (1992) Electron localization in solid-state structures of the elements: the diamond structure. Angew Chem Int Ed Engl 31:187–188CrossRefGoogle Scholar
  24. 24.
    Silvi A, Gatti C (2000) Direct space representation of the metallic bond. J Phys Chem A 104:947–953CrossRefGoogle Scholar
  25. 25.
    Tse JS, Klug DD, Patchkovskii S, Dewhurst JK (2006) Chemical bonding, electron-phonon coupling, and structural transformations in high-pressure phases of Si. J Phys Chem B 110:3721–3726CrossRefGoogle Scholar
  26. 26.
    Takata M, Nishibori E, Sakata M (2001) Charge density studies utilizing powder diffraction and MEM. Exploring of high Tc superconductors, C60 superconductors and manganites. Z Kristallogr 216:71–86Google Scholar
  27. 27.
    Tse JS,~Flacau R, Desgreniers S, Hanfland M, to be publishedGoogle Scholar
  28. 28.
    Kume T, Fukuoka H, Koda T, Sasaki S, Shimizu H, Yamanaka S (2003) High-pressure Raman study of Ba doped silicon clathrate. Phys Rev Lett 90:155503CrossRefGoogle Scholar
  29. 29.
    San Miguel A, Merlen A, Toulemonde P, Kume T, Le Floch S, Aouizerat A, Pascarelli S, Aquilanti G, Mathon O, Le Bihan T, Itié JP, Yamanaka S (2005) Pressure-induced homothetic volume collapse in silicon clathrates. Europhys Lett 69:556–562CrossRefGoogle Scholar
  30. 30.
    Tse JS, Flacau R, Desgreniers S, Iitaka T, Jiang JZ (2007) Electron density topology of high-pressure Ba8Si46 from a combined Rietveld and maximum-entropy analysis. Phys Rev B 76:174109CrossRefGoogle Scholar
  31. 31.
    Tse JS, Frapper G, Ker A, Rousseau R, Klug DD (1999) Phase stability and electronic structure of K-Ag intermetallics at high pressure. Phys Rev Lett 82:4472–4475CrossRefGoogle Scholar
  32. 32.
    Miedema AP, de Châtel PF, de Boer FR (1980) Cohesion in alloys – fundamentals of a semi-empirical model. Phys B 100:1–28Google Scholar
  33. 33.
    Pettifor DG (1987) Electronic structure of simple metals and transition metals. Solid State Phys 40:43 Academic PressGoogle Scholar
  34. 34.
    Atou T, Hasegawa M, Parker LJ, Badding JV (1996) Unusual chemical behavior for potassium under pressure: potassium-silver compounds. J Am Chem Soc 118:12104–12108CrossRefGoogle Scholar
  35. 35.
    Wells AF (1984) Structural inorganic chemistry. Clarendon, OxfordGoogle Scholar
  36. 36.
    Schäfer H (1985) On the problem of polar intermetallic compounds: the stimulation of E. Zintl’s work for the modern chemistry of intermetallics. Annu Rev Mater Sci 15:1–42, and references thereinGoogle Scholar
  37. 37.
    Schwarz U, Takemura K, Hanfland M, Syassen K (1998) Crystal structure of cesium-V. Phys Rev Lett 81:2711–2714CrossRefGoogle Scholar
  38. 38.
    Weir CE, Piermarini GJ, Block S (1971) On the crystal structures of Cs II and Ga II. J Chem Phys 54:2768–2770CrossRefGoogle Scholar
  39. 39.
    Hall HT, Merrill L, Barnet JD (1964) High pressure polymorphism in cesium. Science 146:1297–1299CrossRefGoogle Scholar
  40. 40.
    Kennedy GC, Jayaman A, Newton RC (1962) Fusion curve and polymorphic transitions of cesium at high pressures. Phys Rev 126:1363–1366CrossRefGoogle Scholar
  41. 41.
    Takemura K, Minomura S, Shimomura O (1982) X-Ray diffraction study of electronic transitions in cesium under high pressure. Phys Rev Lett 49:1772–1775CrossRefGoogle Scholar
  42. 42.
    Takemura K, Shimomura O, Fujihisa H (1991) Cs(VI): a new high-pressure polymorph of cesium above 72 GPa. Phys Rev Lett 66:2014–2017CrossRefGoogle Scholar
  43. 43.
    Sternheimer R (1950) On the compressibility of metallic cesium. Phys Rev 78:235–243CrossRefGoogle Scholar
  44. 44.
    von Schnering HG, Nesper RK (1987) How nature adapts chemical structures to curved surfaces. Angew Chem Int Ed Engl 26:1059–1080CrossRefGoogle Scholar
  45. 45.
    Darling D (2004) The universal book of mathematics: from Abracadabra to Zeno’s paradoxes. Wiley, HobokenGoogle Scholar
  46. 46.
    Barrett CS (1956) X-ray study of the alkali metals at low temperatures. Acta Crystallogr 9:671–677CrossRefGoogle Scholar
  47. 47.
    Overhauser AW (1984) Crystal structure of lithium at 4.2 K. Phys Rev Lett 53:64–65CrossRefGoogle Scholar
  48. 48.
    Smith HG (1987) Martensitic phase transformation of single-crystal lithium from bcc to a 9R-related structure. Phys Rev Lett 58:1228–1231CrossRefGoogle Scholar
  49. 49.
    Schwarz W, Blaschko O (1990) Polytype structures of lithium at low temperatures. Phys Rev Lett 65:3144–3147CrossRefGoogle Scholar
  50. 50.
    Hanfland M, Syassen K, Christensen NE, Novikov DL (2000) New high-pressure phases of lithium. Nature 408:174–178CrossRefGoogle Scholar
  51. 51.
    Shimizu K, Ishikawa H, Takao D, Yagi T, Amaya K (2002) Superconductivity in compressed lithium at 20 K. Nature 419:597–599CrossRefGoogle Scholar
  52. 52.
    Struzhkin VV, Eremets MI, Gan W, Mao H-K, Hemley RJ (2002) Superconductivity in dense lithium. Science 298:1213–1215CrossRefGoogle Scholar
  53. 53.
    Deemyad S, Schilling JS (2003) Superconducting phase diagram of Li metal in nearly hydrostatic pressures up to 67 GPa. Phys Rev Lett 91:167001CrossRefGoogle Scholar
  54. 54.
    Ashcroft NW (2002) Superconductivity: putting the squeeze on lithium. Nature 419:569–572CrossRefGoogle Scholar
  55. 55.
    Matsuoka T, Shimizu K (2009) Direct observation of a pressure-induced metal-to-semiconductor transition in lithium. Nature 458:186–189CrossRefGoogle Scholar
  56. 56.
    Rousseau R, Marx D (2000) Exploring the electronic structure of elemental lithium: from small molecules to nanoclusters, bulk metal, and surfaces. Chem Eur J 6:2982–2993CrossRefGoogle Scholar
  57. 57.
    Tse JS, Ma Y, Tutuncu HM (2005) Superconductivity in simple elemental solids – a computational study of boron-doped diamond and high pressure phases of Li and Si. J Phys Condens Matter 17:S911–S920CrossRefGoogle Scholar
  58. 58.
    Kirz JK, Attwood DT, Howells MR, Kenndy KD, Kim K-J, Kortright JB, Perera RC, Pianetta P, Riodan JC, Scofield JH, Stradling GL, Thompson AC, Underwood JH, Vaugh D, Williams GP, Winick H, Center for X-ray Optics (1986) X-ray data booklet. Lawrence Berkeley Laboratory, BerkeleyGoogle Scholar
  59. 59.
    Neaton JB, Ashcroft NW (1999) Pairing in dense lithium. Nature 400:141–144CrossRefGoogle Scholar
  60. 60.
    Yao Y, Tse JS, Klug DD (2009) Structures of insulating phases of dense lithium. Phys Rev Lett 102:115503CrossRefGoogle Scholar
  61. 61.
    Pickard CJ, Needs RJ (2006) High-pressure phases of silane. Phys Rev Lett 97:045504CrossRefGoogle Scholar
  62. 62.
    Oganov AR, Glass CW (2006) Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J Chem Phys 124:244704CrossRefGoogle Scholar
  63. 63.
    Yao Y, Tse JS, Tanaka K (2008) Metastable high-pressure single-bonded phases of nitrogen predicted via genetic algorithm. Phys Rev B 77:052103CrossRefGoogle Scholar
  64. 64.
    Rousseau R, Uehara K, Klug DD, Tse JS (2005) Phase stability and broken-symmetry transition of elemental lithium up to 140 GPa. ChemPhysChem 6:1703–1706CrossRefGoogle Scholar
  65. 65.
    Pickard CJ, Needs RJ (2009) Dense low-coordination phases of lithium. Phys Rev Lett 102:146401CrossRefGoogle Scholar
  66. 66.
    Yao Y, Tse JS, Song Z, Klug DD (2009) Core effects on the energetics of solid Li at high pressure. Phys Rev B 79:092103CrossRefGoogle Scholar
  67. 67.
    Marqués M, Ackland GJ, Lundegaard LF, Stinton G, Nelmes RJ, McMahon MI, Contreras-García J (2009) Potassium under pressure: a pseudobinary ionic compound. Phys Rev Lett 103:115501CrossRefGoogle Scholar
  68. 68.
    Ma Y, Eremets M, Oganov AR, Xie Y, Trojan I, Medvedev S, Lyakhov AO, Valle M, Prakapenka V (2009) Transparent dense sodium. Nature 458:182–185CrossRefGoogle Scholar
  69. 69.
    Martín Pendás A, Costales A, Blanco MA, Recio JM, Luaña V (2000) Local compressibilities in crystals. Phys Rev B 62:13970–13978; Calatayud M, Mori-Sánchez P, Beltrán A, Martín Pendás A, Francisco E, Andrés J, Recio JM (2001) Quantum-mechanical analysis of the equation of state of anatase TiO2. Phys Rev B 64:1841113; Mori-Sánchez P, Marqués M, Beltrán A, Jiang JZ, Gerward L, Recio JM (2003) Origin of the low compressibility in hard nitride spinels. Phys Rev B 68:0641151–0641155; Marqués M, Flórez M, Recio JM, Santamaría D, Vegas A, García Baonza V (2006) Structure, metastability, and electron density of Al lattices in light of the model of anions in metallic matrices. J Phys Chem B 110:18609–18618Google Scholar
  70. 70.
    Oganov AR, Gillan MJ, Price GD (2005) Structural stability of silica at high pressures and temperatures. Phys Rev B 71:064104CrossRefGoogle Scholar
  71. 71.
    Pendás AM, Francisco E, Blanco MA, Gatti C (2007) Bond paths as privileged exchange channels. Chem Eur J 13:9362–9371CrossRefGoogle Scholar
  72. 72.
    Bader RFW (1998) A bond path: a universal indicator of bonded interactions. J Phys Chem A 102:7314–7323CrossRefGoogle Scholar
  73. 73.
    Bader RFW (2009) Bond paths are not chemical bonds. J Phys Chem A 113:10391–10396CrossRefGoogle Scholar
  74. 74.
    Sakata M, Itsubo T, Nishibori E, Moritomo Y, Kojima N, Ohishi Y, Takata M (2004) Charge density study under high pressure. J Phys Chem Solids 65:1973–1976CrossRefGoogle Scholar
  75. 75.
    Yamanaka T, Komatsu Y, Nomori H (2007) Electron density distribution of FeTiO3 ilmenite under high pressure analyzed by MEM using single crystal diffraction intensities. Phys Chem Miner 34:307–318CrossRefGoogle Scholar
  76. 76.
    Viswanath RP, Seshadri AY (1994) The ferroelectric characteristics in Fe-Ti-O system. Solid State Commun 92:831–833CrossRefGoogle Scholar
  77. 77.
    Fujihisa H, Fujii Y, Takemura K, Shimomura O, Nelmes RJ, McMahon MI (1996) Pressure dependence of the electron density in solid iodine by the maximum-entropy method. High Press Res 14:335–340CrossRefGoogle Scholar
  78. 78.
    Silvi B (2004) Phase transition in iodine: a chemical picture. J Phys Chem Solids 65:2025–2029CrossRefGoogle Scholar
  79. 79.
    Schiferl D, Cromer DT, Schwalbe LA, Mills RL (1983) Structure of ‘orange’ 18O2 at 9.6 GPa and 297 K. Acta Crystallogr B 39:153–157CrossRefGoogle Scholar
  80. 80.
    Nicol M, Hirsch KR, Holzapfel HB (1976) Oxygen phase equilibria near 298 K. Chem Phys Lett 68:49–52CrossRefGoogle Scholar
  81. 81.
    Lundegaard LF, Weck G, McMahon MI, Desgreniers S, Loubeyre P (2006) Observation of an O8 molecular lattice in the ε phase of solid oxygen. Nature 443:201–204CrossRefGoogle Scholar
  82. 82.
    Fujihisa H, Akahama Y, Kawamura H, Ohishi Y, Shimomura O, Yamawaki H, Sakashita M, Honda K (2006) O8 Cluster structure of the epsilon phase of solid oxygen. Phys Rev Lett 97:085503CrossRefGoogle Scholar
  83. 83.
    Weck G, Desgreniers S, Loubeyre P, Mezouar M (2009) Single-crystal structural characterization of the metallic phase of oxygen. Phys Rev Lett 102(25):255503CrossRefGoogle Scholar
  84. 84.
    Tse JS, Yao Y, Klug DD, Desgreniers S (2008) Bonding in the ε-phase of high pressure oxygen. J Phys Conf Ser 121(Part 1):012006Google Scholar
  85. 85.
    Neaton JB, Ashcroft NW (2002) Low–energy linear structures in dense oxygen: implications for the ε-phase. Phys Rev Lett 88:20550CrossRefGoogle Scholar
  86. 86.
    Burkhard M, Hemley RJ (2006) Crystallography: solid oxygen takes shape. Nature 443:150CrossRefGoogle Scholar
  87. 87.
    Gatti C (2005) Chemical bonding in crystals: new directions. Z Kristallogr 220:399CrossRefGoogle Scholar
  88. 88.
    Cremer D, Kraka E (1984) Chemical bonds without bonding electron density. Angew Chem Int Ed Engl 23:627–628CrossRefGoogle Scholar
  89. 89.
    Cremer D, Kraka E (1984) A description of the chemical bond in terms of local properties of electron density and energy, in conceptual approaches in quantum chemistry – models and applications. Croatica Chem Acta 57:1259–1281Google Scholar
  90. 90.
    Schiferl D, Cromer DT, Mills RL (1981) Structure of O2 at 5.5 GPa and 299 K. Acta Crystallogr B37:1329–1332Google Scholar
  91. 91.
    Freiman YA, Jodl HJ (2004) Solid oxygen. Phys Rep 401:1–228CrossRefGoogle Scholar
  92. 92.
    Goncharenko IN (2005) Evidence for a magnetic collapse in the epsilon phase of solid oxygen. Phys Rev Lett 94:205701CrossRefGoogle Scholar
  93. 93.
    Bone RGA, Bader RFW (1996) Identifying and analyzing intermolecular bonding interactions in van der Waals molecules. J Phys Chem 100:10892–10911CrossRefGoogle Scholar
  94. 94.
    Sim PG, Klug DD, Ikawa S, Whalley E (1984) Effect of pressure on molecular conformations. 4. The flattening of trithiane as measured by its infrared spectrum. J Am Chem Soc 106:502–508CrossRefGoogle Scholar
  95. 95.
    Cailleau H, Girard A, Messager JC, Delugeard Y, Vettier C (1984) Influence of pressure on structural phase transitions in p-polyphenyls. Ferroelectrics 54:257–260CrossRefGoogle Scholar
  96. 96.
    Molchanov VN, Shibaeva RP, Kachinski VN, Yagubski EB, Simonov VI, Vainstein BK (1986) Molecular and crystal structure of an organic superconductor β-(BEDT-TTF)2I3. Dokl Akad Nauk SSSR 286:637–640 [Sov Phys Dokl, 31, 6 (1986)]Google Scholar
  97. 97.
    Katrusiak A (1990) High-pressure X-ray diffraction studies of organic crystals. High Press Res 4:496–498CrossRefGoogle Scholar
  98. 98.
    Katrusiak A (1990) High-pressure X-ray diffraction study on the structure and phase transition of 1,3-cyclohexanedione crystals. Acta Crystallogr B 46:246–256CrossRefGoogle Scholar
  99. 99.
    Katrusiak A (1992) Stereochemistry and transformation of -OH-O = hydrogen bonds. I. Polymorphism and phase transition of 1,3-cyclohexanedione crystals. J Mol Struct 269:329–354CrossRefGoogle Scholar
  100. 100.
    Katrusiak A (1991) High-pressure X-ray diffraction study of 2-methyl-1,3-cyclopentanedione crystals. High Press Res 6:155–167CrossRefGoogle Scholar
  101. 101.
    Katrusiak A (1991) High-pressure X-ray diffraction study of dimedone. High Press Res 6:265–275CrossRefGoogle Scholar
  102. 102.
    Katrusiak A (1991) High-pressure X-ray diffraction studies on organic crystals. Cryst Res Technol 26:523–531CrossRefGoogle Scholar
  103. 103.
    Boldyreva EV, Shakhtshneider TP, Vasilchenko MA, Ahsbahs H, Uchtmann H (2000) Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures. Acta Crystallogr B 56(2):299–309CrossRefGoogle Scholar
  104. 104.
    Binev IG, Vassileva-Boyadjieva P, Binev YI (1998) Experimental and ab initio MO studies on the IR spectra and structure of 4-hydroxyacetanilide (paracetamol), its oxyanion and dianion. J Mol Struct 447:235–246CrossRefGoogle Scholar
  105. 105.
    Katrusiak A (2003) Macroscopic and structural effects of hydrogen-bond transformations: some recent directions. Crystallogr Rev 9:87–89CrossRefGoogle Scholar
  106. 106.
    Boldyreva EV, Shakhtshneider TP, Ahsbahs H, Uchtmann H, Burgina EB, Baltakhinov VP (2002) The role of hydrogen bonds in the pressure-induced structural distortion of 4-hydroxyacetanilide crystals. Polish J Chem 76:1333–1346Google Scholar
  107. 107.
    Boldyreva EV, Naumov DYu, Ahsbahs H (1998) Distortion of crystal structures of some CoIII ammine complexes. III. Distortion of crystal structure of [Co(NH3)5NO2]Cl2 at hydrostatic pressures up to 3.5 GPa. Acta Crystallogr B 54:798–808CrossRefGoogle Scholar
  108. 108.
    Boldyreva EV, Burgina EB, Baltakhinov VP, Burleva LP, Ahsbahs H, Uchtmann H, Dulepov VE (1992) Effect of high pressure on the infra-red spectra of solid nitro- and nitrito- cobalt (III) ammine complexes. Ber Bunsengesell Phys Chem 96:931–937Google Scholar
  109. 109.
    Katrusiak A (2008) High-pressure crystallography. Acta Crystallogr A 64:135–148CrossRefGoogle Scholar
  110. 110.
    Dziubek KF, Katrusiak A (2004) Compression of intermolecular interactions in CS2 crystal. J Phys Chem B 108:19089–19092CrossRefGoogle Scholar
  111. 111.
    Bernasconi M, Chiarotti GL, Focher P, Parrinello M, Tosatti E (1997) Solid-state polymerization of acetylene under pressure: Ab initio simulation. Phys Rev Lett 78:2008–2011CrossRefGoogle Scholar
  112. 112.
    Santoro M, Ciabini L, Bini R, Schettino V (2003) High-pressure polymerization of phenylacetylene and of the benzene and acetylene moieties. J Raman Spectrosc 34:557–566CrossRefGoogle Scholar
  113. 113.
    Schettino V, Bini R, Ceppatelli M, Ciabini L, Citroni M (2005) Chemical reactions at very high pressure. Adv Chem Phys 131:105–242CrossRefGoogle Scholar
  114. 114.
    Mugnai M, Pagliai M, Cardini G, Schettino V (2008) Mechanism of the ethylene polymerization at very high pressure. J Chem Theory Comput 4:646–651CrossRefGoogle Scholar
  115. 115.
    Mediavilla C, Tortajada J, Baonza VG (2009) Modeling high pressure reactivity in unsaturated systems: application to dimethylacetylene. J Comput Chem 30:415–422CrossRefGoogle Scholar
  116. 116.
    Citroni M, Bini R, Foggi P, Schettino V (2008) The role of excited electronic states in the high-pressure amorphization of benzene. Proc Natl Acad Sci USA 105:7658–7663CrossRefGoogle Scholar
  117. 117.
    Politov AA, Chupakhin AP (2009) Phenanthrene crystals investigation under high pressure and shear conditions. Proc NSU Ser Phys 4:55–58Google Scholar
  118. 118.
    Politov AA, Chupakhin AP, Tapilin VM, Bulgakov NN, Druganov AG (2010) To mechanochemical dimerization of anthracene. Crystalline phenanthrene under high pressure and shear conditions. J Struct Chem 51:1064–1069CrossRefGoogle Scholar
  119. 119.
    Tapilin VM, Bulgakov NN, Chupkhin AP, Politov AA, Druganov AG (2010) On the mechanism of mechanochemical dimerization of anthracene. Different possible reaction pathways. J Struct Chem 51:635–641CrossRefGoogle Scholar
  120. 120.
    Bujak M, Podsiadło M, Katrusiak A (2008) Energetics of conformational conversion between 1,1,2-trichloroethane polymorphs. Chem Commun 37:4439–4441CrossRefGoogle Scholar
  121. 121.
    Citroni M, Datchi F, Bini R, Vaira MD, Pruzan P, Canny B, Schettino V (2008) Crystal structure of nitromethane up to the reaction threshold pressure. J Phys Chem B 112:1095–1103CrossRefGoogle Scholar
  122. 122.
    Boldyreva EV, Burgina EB, Baltakhinov VP, Stoyanov E, Zhanpeisov N, Zhidomirov GM (1993) Effect of high pressure on vibrational spectrum of nitromethane molecules: changes in the kinematics of the vibrations as a result of the decrease in the distance between molecules. J Molec Struct 296:53–59CrossRefGoogle Scholar
  123. 123.
    (a) Casati N, Macchi P, Sironi A (2005) Staggered to eclipsed conformational rearrangement of [Co2(CO)6(PPh3)2] in the solid state: an x-ray diffraction study at high pressure and low temperature. Angew Chem Int Ed 44:7736–7739; (b) Casati N, Macchi P, Sironi A (2009) Molecular crystals under high pressure: theoretical and experimental investigations of the solid-solid phase transitions in [Co2(CO)6(XPh3)2] (X = P, As). Chem Eur J 15:4446–4457Google Scholar
  124. 124.
    Macchi P (2010) Ab initio quantum chemistry and semi-empirical description of solid state phases under high pressure: chemical applications. In: Boldyreva EV, Dera P (eds) High-pressure crystallography. Springer, DordrechtGoogle Scholar
  125. 125.
    Moggach SA, Galloway KW, Lennie AR, Parois P, Rowantree N, Brechin EK, Warren JE, Murrie M, Parsons S (2009) Polymerisation of a Cu(II) dimer into 1D chains using high pressure. CrystEngComm 11:2601–2604CrossRefGoogle Scholar
  126. 126.
    Goto A, Hondoh T, Mae A (1990) The electron density distribution in ice Ih determined by single-crystal x-ray diffractometry. J Chem Phys 93:1412–1416CrossRefGoogle Scholar
  127. 127.
    Kuhs WF, Lehmann MS (1983) The structure of the ice Ih by neutron diffraction. J Phys Chem 87:4312–4313CrossRefGoogle Scholar
  128. 128.
    Floriano MA, Klug DD, Whalley E, Svensson EC, Sears VF, Hellman ED (1987) Direct determination of the intramolecular O–D distance in ice Ih and Ic by neutron diffraction. Nature 329:821–823CrossRefGoogle Scholar
  129. 129.
    Jenkins S, Kirk SR, Ayers PW (2007) Topological transitions between ice phases. In: Kuhs W (ed) Physics and chemistry of ice. Royal Society of Chemistry, Cambridge, pp 249–256Google Scholar
  130. 130.
    Jenkins S, Kirk SR, Ayers PW (2007) The importance of O–O bonding interactions in various phases of ice. In: Kuhs W (ed) Physics and chemistry of ice. Royal Society of Chemistry, Cambridge, pp 256–265Google Scholar
  131. 131.
    Jenkins S, Kirk SR, Ayers PW (2007) The chemical character of very high pressure ice phases. In: Kuhs W (ed) Physics and chemistry of ice. Royal Society of Chemistry, Cambridge, pp 265–272Google Scholar
  132. 132.
    Marques M, Ackland GJ, Loveday JS (2009) Nature and stability of ice X. High Press Res 29:208–211CrossRefGoogle Scholar
  133. 133.
    Jenkins S (2002) Direct space representation of metallicity and structural stability in SiO solids. J Phys Condens Matter 14:10251CrossRefGoogle Scholar
  134. 134.
    Hama J, Shiomi Y, Suito K (1990) Equation of state and metallization of ice under very high pressure. J Phys Condens Matter 2:8107CrossRefGoogle Scholar
  135. 135.
    Flacau R, Tse JS, Desgreniers S (2008) Electron density topology of cubic structure I Xe clathrate hydrate at high pressure. J Chem Phys 129:244507CrossRefGoogle Scholar
  136. 136.
    Ripmeester JA, Ratcliffe CI, Klug DD, Tse JS (1994) Molecular perspectives on structure and dynamics in clathrate hydrates. Annals N Y Acad Sci 715:161–176CrossRefGoogle Scholar
  137. 137.
    Casati N,~Macchi P, Sironi A (2009) Hydrogen migration in oxalic acid di-hydrate at high pressure? Chem Commun 2679–2681Google Scholar
  138. 138.
    Tumanov NA, Boldyreva EV, Kurnosov AV, Quesada Cabrera R (2010) Pressure-induced phase transitions in L-alanine, revisited. Acta Crystallogr B 66:458–471CrossRefGoogle Scholar
  139. 139.
    Barthes M, Bordallo HN, Dґenoyer F, Lorenzo J-E, Zaccaro J, Robert A, Zontone F (2004) Micro-transitions or breathers in L-alanine? Eur Phys J B 37:375–382CrossRefGoogle Scholar
  140. 140.
    Destro R, Marsh RE, Bianchi R (1988) A low-temperature (23 K) study of L-alanine. J Phys Chem 92:966–973CrossRefGoogle Scholar
  141. 141.
    Destro R, Bianchi R, Gatti C, Merati F (1991) Total electronic charge density of L-alanine from X-ray diffraction at 23 K. Chem Phys Lett 186:47–52CrossRefGoogle Scholar
  142. 142.
    Destro R, Soave R, Barzaghi M (2008) Physicochemical properties of zwitterionic L- and DL-alanine crystals from their experimental and theoretical charge densities. J Phys Chem B 112:5163–5174CrossRefGoogle Scholar
  143. 143.
    Dunitz JD, Ryan RR (1966) Refinement of the L-alanine crystal structure. Acta Crystallogr 21:617–618CrossRefGoogle Scholar
  144. 144.
    Lehmann MS, Koetzle TF, Hamilton WC (1972) Precision neutron diffraction structure determination of protein and nucleic acid components. I. The crystal and molecular structure of the amino acid L-alanine. J Am Chem Soc 94:2657–2660CrossRefGoogle Scholar
  145. 145.
    Wilson CC, Myles D, Ghosh M, Johnson LN, Wang W (2005) Neutron diffraction investigations of L- and D-alanine at different temperatures: the search for structural evidence for parity violation. New J Chem 29:1318–1322CrossRefGoogle Scholar
  146. 146.
    Olejniczak A, Ostrowska K, Katrusiak A (2009) H-bond breaking in high-pressure urea. J Phys Chem C 113:15761–15767CrossRefGoogle Scholar
  147. 147.
    Tumanov NA, Boldyreva EV, Ahsbahs H (2008) Structure solution and refinement from powder or from single-crystal diffraction data? Pro and contras: an example of the high-pressure βʹ-polymorph of glycine. Powder Diffr 23:307–316CrossRefGoogle Scholar
  148. 148.
    Boldyreva EV (2009) Combined X-ray diffraction and Raman spectroscopy studies of phase transitions in crystalline amino acids at low temperatures and high pressures. Selected examples. Phase Transit 82:303–321CrossRefGoogle Scholar
  149. 149.
    Boldyreva EV, Ivashevskaya SN, Sowa H, Ahsbahs H, Weber H-P (2004) Effect of high pressure on crystalline glycine: a new high-pressure polymorph. Doklady Phys Chem 396:111–114CrossRefGoogle Scholar
  150. 150.
    Boldyreva EV, Ivashevskaya SN, Sowa H, Ahsbahs H, Weber H-P (2004) Effect of hydrostatic pressure on the gamma-polymorph of glycine: a phase transition. Mater Struct 11:37–39Google Scholar
  151. 151.
    Boldyreva EV, Ivashevskaya SN, Sowa H, Ahsbahs H, Weber H-P (2005) Effect of hydrostatic pressure on the γ-polymorph of glycine 1. A polymorphic transition into a new δ-form. Z Kristallogr 220:50–57CrossRefGoogle Scholar
  152. 152.
    Moggach SA, Allan DR, Morrison CA, Parsons S, Sawyer L (2005) Effect of pressure on the crystal structure of L-serine-I and the crystal structure of L-serine-II at 5.4 GPa. Acta Crystallogr B 61:58–68CrossRefGoogle Scholar
  153. 153.
    Drebushchak TN, Sowa H, Seryotkin YuV, Boldyreva EV, Ahsbahs H (2006) L-serine III at 8.0 GPa. Acta Crystallogr E 62:4052–4054CrossRefGoogle Scholar
  154. 154.
    Boldyreva EV, Sowa H, Seryotkin YuV, Drebushchak TN, Ahsbahs H, Chernyshev VV, Dmitriev VP (2006) Pressure-induced phase transitions in crystalline l-serine studied by single-crystal and high-resolution powder X-ray diffraction. Chem Phys Lett 429:474–478CrossRefGoogle Scholar
  155. 155.
    Moggach SA, Marshall WG, Parsons S (2006) High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa. Acta Crystallogr B 62:815–825CrossRefGoogle Scholar
  156. 156.
    Kolesnik EN, Goryainov SV, Boldyreva EV (2005) Different behavior of the crystals of L- and DL-serine at high pressure. Transitions in L-serine and the stability of the phase of DL-serine. Doklady Phys Chem 404:169–172CrossRefGoogle Scholar
  157. 157.
    Zhurova EA, Tsirelson VG, Zhurov VV, Stash AI, Pinkerton AA (2006) Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study. Acta Crystallogr B 62:513–520CrossRefGoogle Scholar
  158. 158.
    Wolff SK, Grimwood DJ, McKinnon JJ, Jayatilaka D, Spackman MA (2007) CrystalExplorer, version 2.1. Tech. Rep. University of Western Australia. http://hirshfeldsurfacenet.blogspot.com
  159. 159.
    Wood PA, McKinnon JJ, Parsons S, Pidcock E, Spackman MA (2008) Analysis of the compression of molecular crystal structures using hirshfeld surfaces. CrystEngComm 10:368–376Google Scholar
  160. 160.
    Boldyreva EV, Dera P (eds) (2010) High-pressure crystallography. Springer, DordrechtGoogle Scholar

Copyright information

© Springer Science+Business Media B.V. 2011

Authors and Affiliations

  1. 1.Department of Physics and Engineering PhysicsUniversity of SaskatchewanSaskatoonCanada
  2. 2.REC-008 Novosibirsk State University and Institute of Solid State Chemistry and Mechanochemistry SB RASNovosibirskRussia

Personalised recommendations