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Theoretical Chemistry Accounts

, Volume 117, Issue 5–6, pp 827–845 | Cite as

Theory of oxides surfaces, interfaces and supported nano-clusters

  • Fabrizio Cinquini
  • Cristiana Di Valentin
  • Emanuele Finazzi
  • Livia Giordano
  • Gianfranco Pacchioni
Regular Article

Abstract

Oxides surfaces and thin films are finding continuous new technological applications and represent an important class of systems in materials science. Today we assist to a considerable effort to characterize the surfaces and the interfaces of oxide materials at an atomistic level. The intense experimental activity in this field has stimulated a parallel computational activity based on high-quality first principle calculations. In this review we focus our attention on the properties of oxide surfaces, and we describe the main factors that contribute to determine their behaviour: (1) nature of the bonding and electronic structure of the oxide; (2) surface morphology and defectivity; (3) doping and functionalization; (4) redox properties; (5) nano-dimensionality (e.g. in ultra-thin films). We also show how each of these parameters can affect the properties of supported metal atoms and nano-particles.

Keywords

Oxide surfaces Metal–oxide interfaces Metal clusters Surface chemistry Defects Thin films 

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References

  1. 1.
    Henry CR (1998). Surf Sci Rep 31:231Google Scholar
  2. 2.
    Renaud G (1998). Surf Sci Rep 32:1Google Scholar
  3. 3.
    Bonnel BA (1998). Prog Surf Sci 57:187Google Scholar
  4. 4.
    Chambers SA (2000). Surf Sci Rep 39:105Google Scholar
  5. 5.
    Bäumer M, Freund HJ (1999). Prog Surf Sci 61:127Google Scholar
  6. 6.
    Lambert RM, Pacchioni G (eds) (1997) Chemisorption and reactivity of supported clusters and thin films. NATO ASI series E, vol. 331. Kluwer, DordrechtGoogle Scholar
  7. 7.
    Freund HJ (2002). Surf Sci 500:271Google Scholar
  8. 8.
    Pacchioni G, Bagus PS, Parmigiani F (eds) (1992) Cluster models for surface and bulk phenomena. NATO ASI series B, vol 283, Plenum, New YorkGoogle Scholar
  9. 9.
    Kantorovich LN, Holender JM, Gillan MJ (1995). Surf Sci 343:221Google Scholar
  10. 10.
    Castanier E, Noguera C (1996). Surf Sci 364:1Google Scholar
  11. 11.
    Orlando R, Millini R, Perego G, Dovesi R (1997). J Molec Catal A 119:253Google Scholar
  12. 12.
    Leslie M, Gillan MJ (1985). J Phys C 18:973Google Scholar
  13. 13.
    Sauer J, Ugliengo P, Garrone E, Saunders VR (1994). Chem Rev 94:2095Google Scholar
  14. 14.
    Pacchioni G (1995). Heter Chem Rev 2:213Google Scholar
  15. 15.
    Pacchioni G, Frigoli F, Ricci D, Weil JA (2001). Phys Rev B 63:054102Google Scholar
  16. 16.
    The CRYSTAL program is jointly developed by the Theoretical Chemistry Group (Dovesi R, Roetti C, Orlando R, Civalleri B) at the University of Torino and the Computational Materials Science Group (Saunders VR, Harrison NM, Bush IJ), in CLRC, with important contributions from researchers visiting the two laboratories (Zicovich-Wilson CM, Doll K, D’Arco Ph, Llunell M)Google Scholar
  17. 17.
    Ferrari AM, Pacchioni G (1995). J Phys Chem 99:17010Google Scholar
  18. 18.
    Ferrari AM, Pacchioni G (1996). Int J Quant Chem 58:241Google Scholar
  19. 19.
    Nygren MA, Pettersson LGM, Barandiaran Z, Seijo L (1994). J Chem Phys 100:2010Google Scholar
  20. 20.
    Born M (1920). Z Physik 1:45Google Scholar
  21. 21.
    Erbetta D, Ricci D, Pacchioni G (2000). J Chem Phys 113:10744Google Scholar
  22. 22.
    Dick BG, Overhauser AW (1958). Phys Rev 112:90Google Scholar
  23. 23.
    Catlow CRA, Dixon M, Mackrodt WC (1982) In: Catlow CRA (ed) Computer Simulation of Solids, Springer, Berlin p. 130Google Scholar
  24. 24.
    Susko PV, Shluger AL, Catlow CRA (2000). Surf Sci 450: 153Google Scholar
  25. 25.
    Nasluzov VA, Rivanenkov VV, Gordienko AB, Neyman KM, Birkenheuer U, Rösch N (2001). J Chem Phys 115:8157Google Scholar
  26. 26.
    Eichler U, Kölmel CM, Sauer J (1996). Comput Chem 18:463Google Scholar
  27. 27.
    Sierka M, Sauer J (1997). Faraday Discuss 106:41Google Scholar
  28. 28.
    Sherwood P, de Vries A, Collins SJ, Greatbanks SP, Burton NA, Vincent MA, Hiller IH (1997). Faraday Discuss. 106:79Google Scholar
  29. 29.
    Maseras F, Morokuma K (1995). J Comput Chem 16:1170Google Scholar
  30. 30.
    Edwards AH, Sushko PV, Shluger AL et al (2002). IEEE Trans Nucl Sci 49:1383Google Scholar
  31. 31.
    Nasluzov VA, Ivanova EA, Shor AM, Vayssilov GN, Birkenheuer U, Rösch N (2003). J Phys Chem B 107:2228Google Scholar
  32. 32.
    Pacchioni G, Ferrari AM, Bagus PS (1996). Surf Sci 350:159Google Scholar
  33. 33.
    Pople JA, Binkley JS, Seeger R (1976). Int J Quant Chem Symp 10:1Google Scholar
  34. 34.
    Raghavachari K, Pople JA, Replogle ES, Head-Gordon M (1990). J Phys Chem 94:5579Google Scholar
  35. 35.
    Buenker RJ, Peyerimhoff SD, Butscher W (1978). Mol Phys 35:771Google Scholar
  36. 36.
    Pacchioni G, Ieranò G (1998). Phys Rev B 57:818Google Scholar
  37. 37.
    Andersson K, Malmqvist P-Å, Roos BO, Sadlej AJ, Wolinski K (1990). J Phys Chem 94:5483Google Scholar
  38. 38.
    Serrano-Andrés L, Merchán M, Nebot-Gil I, Roos BO, Fülscher M (1993). J Chem Phys 98:3151Google Scholar
  39. 39.
    Di Valentin C, Pacchioni G, Bredow T, Dominguez-Ariza D, Illas F (2002). J Chem Phys 117:2299Google Scholar
  40. 40.
    Illas F, Pacchioni G (1998). J Chem Phys 108:7835Google Scholar
  41. 41.
    Giordano L, Carrasco J, Di Valentin C, Illas F, Pacchioni G (2006). J Chem Phys 124:174709Google Scholar
  42. 42.
    Vosko SH, Wilk L, Nusair M (1980). Can J Phys 58:1200CrossRefGoogle Scholar
  43. 43.
    Terakura K, Oguchi T, Williams AR, Klüber J (1984). Phys Rev B 30:4734Google Scholar
  44. 44.
    Shen Z-X, List RS, Dessau DS, Wells BO, Jepsen O, Arko AJ, Barttlet R, Shih CK, Parmigiani F, Huang JC, Lindberg PAP (1991). Phys Rev B 44:3604Google Scholar
  45. 45.
    Perdew JP, Wang Y (1992). Phys Rev B 45:13244Google Scholar
  46. 46.
    Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992). Phys Rev B 46:6671Google Scholar
  47. 47.
    Perdew JP, Burke K, Ernzerhof M (1996). Phys Rev Lett 77:3865Google Scholar
  48. 48.
    Becke AD (1988). Phys Rev A 38:3098Google Scholar
  49. 49.
    Lee C, Yang W, Parr RG (1988). Phys Rev B 37:785Google Scholar
  50. 50.
    Becke AD (1993). J Chem Phys 98:5648Google Scholar
  51. 51.
    Matxian JM, Irigoras A, Fowler JE, Ugalde JM (2000). Phys Rev A 63:013202Google Scholar
  52. 52.
    Raghavachari K, Ricci D, Pacchioni G (2002). J Chem Phys 116:82Google Scholar
  53. 53.
    Lopez N, Illas F, Rösch N, Pacchioni G (1999). J Chem Phys 110:4873Google Scholar
  54. 54.
    Ranney JT, Starr DE, Musgrove JE, Bald DJ, Campbell CT (1999). Faraday Discuss 114:195Google Scholar
  55. 55.
    Mattsson AE, Jennison DR (2002). Surf Sci 520:L611Google Scholar
  56. 56.
    Hansen KH, Worren T, Stempel S, Laegsgaard E, Baumer M, Freund HJ, Besenbacher F, Stensgaard I (1999). Phys Rev Lett 83:4120Google Scholar
  57. 57.
    Mattsson AE, Kohn W (2001). J Chem Phys 115:3441Google Scholar
  58. 58.
    Nuttall RHD, Weil JA (1981). Can J Phys 59:1696Google Scholar
  59. 59.
    Mombourquette MJ, Weil JA, Mezey PG (1984). Can J Phys 62:21Google Scholar
  60. 60.
    Magagnini M, Giannozzi P, Del Corso A (2000). Phys Rev B 61:2621Google Scholar
  61. 61.
    Laegsgaard J, Stokbro K (2000). Phys Rev B 61:12590Google Scholar
  62. 62.
    Anisimov VI, Zaanen J, Andersen OK (1991). Phys Rev B 44:943Google Scholar
  63. 63.
    Muscat J, Wander A, Harrison NM (2001). Chem Phys Lett 342:397Google Scholar
  64. 64.
    Franchini C, Bayer V, Podloucky R, Paier J, Kresse G (2005). Phys Rev B 72:045132Google Scholar
  65. 65.
    Dohnalek Z, Kimmel GA, McCready DE, Young JS, Dohnalkova A, Smith RS, Kay BD (2002). J Phys Chem B 106:3526Google Scholar
  66. 66.
    Smith DR, Tench AJ (1968) Chem Commun 1113Google Scholar
  67. 67.
    Chiesa M, Paganini MC, Giamello E, Di Valentin C, Pacchioni G (2006). ChemPhysChem 7:728Google Scholar
  68. 68.
    Giamello E, Paganini MC, Murphy DM, Ferrari AM, Pacchioni G (1997). J Phys Chem B 101:971Google Scholar
  69. 69.
    Ricci D, Di Valentin C, Pacchioni G, Sushko PV, Shluger AL, Giamello E (2003). J Am Chem Soc 125:738Google Scholar
  70. 70.
    Chiesa M, Paganini MC, Giamello E, Murphy DM, Di Valentin C, Pacchioni G (2006). Acc Chem Res 39:861Google Scholar
  71. 71.
    Chiesa M, Paganini MC, Giamello E, Di Valentin C, Pacchioni G (2003). Angew Chem Int Ed 42:1759Google Scholar
  72. 72.
    Chiesa M, Paganini MC, Spoto G, Giamello E, Di Valentin C, Del Vitto A, Pacchioni G (2005). J Phys Chem B 109:7314Google Scholar
  73. 73.
    Pacchioni G, Ferrari AM, Giamello E (1996). Chem Phys Lett 255:58Google Scholar
  74. 74.
    Ferrari AM, Pacchioni G (1997). J Chem Phys 107:2066Google Scholar
  75. 75.
    Chiesa M, Martino P, Giamello E, Di Valentin C, Del Vitto A, Pacchioni G (2004). J Phys Chem B 108:11529Google Scholar
  76. 76.
    Ricci D, Pacchioni G, Sushko PV, Shluger A (2003). Surf Sci 542:293Google Scholar
  77. 77.
    Chiesa M, Giamello E, Murphy DM, Pacchioni G, Paganini MC, Soave R, Sojka Z (2001). J Phys Chem B 104:497Google Scholar
  78. 78.
    Blöchl PE (2000). Phys Rev B 62: 6158Google Scholar
  79. 79.
    Weeks RA, Abraham M (1965). J Chem Phys 42:68Google Scholar
  80. 80.
    Kajihara K, Skuja L, Hirano M, Hosono H (2002). Phys Rev Lett 89:135507Google Scholar
  81. 81.
    Di Valentin C, Pacchioni G, Selloni A (2006). Phys Rev Lett 97:166803Google Scholar
  82. 82.
    Stoneham AM (1975) Theory of defects in solids. Oxford University Press, OxfordGoogle Scholar
  83. 83.
    Tilley RJD (1998) Principles and applications of chemical defects. Stanley Thornes, CheltenhamGoogle Scholar
  84. 84.
    Pacchioni G (2003). ChemPhysChem 4:1041Google Scholar
  85. 85.
    Wichtendahl R, Rodriguez-Rodrigo R, Härtel U, Kuhlenbeck H, Freund HJ (1999). Surf Sci 423:90Google Scholar
  86. 86.
    Giamello E, Murphy D, Marchese L, Martra G, Zecchina A (1993). J Chem Soc Faraday Trans 89:3715Google Scholar
  87. 87.
    Sterrer M, Heyde M, Novicki M, Nilius N, Risse T, Rust H-P, Pacchioni G, Freund H-J (2006). J Phys Chem B 110:46Google Scholar
  88. 88.
    Pacchioni G, Ieranò G (1997). Phys Rev Lett 79:753Google Scholar
  89. 89.
    Bredow T, Aprà E, Catti M, Pacchioni G (1998). Surf Sci 418:150Google Scholar
  90. 90.
    Bredow T, Pacchioni G (2002). Chem Phys Lett 355:417Google Scholar
  91. 91.
    Spoto G, Gribov N, Ricchiardi G, Damin A, Scarano D, Bordiga S, Lamberti C, Zecchina A (2004). Prog Surf Sci 76:71Google Scholar
  92. 92.
    Pacchioni G (2000). Surf Rev Lett 7:277Google Scholar
  93. 93.
    Zecchina A, Scarano D, Bordiga S, Ricchiardi G, Spoto G, Geobaldo F (1996). Catal Toady 27:403Google Scholar
  94. 94.
    Furuyama S, Fuijii H, Kawamura M, MorimotoT (1978). J Phys Chem 82:1028Google Scholar
  95. 95.
    Spoto G, Gribov E, Damin A, Ricchiardi G, Zecchina A (2003). Surf Sci 540:L605Google Scholar
  96. 96.
    He JW, Estrada CA, Corneille JS, Wu MC, Goodman DW (1992). Surf Sci 261:164Google Scholar
  97. 97.
    Pacchioni G, Minerva T, Bagus PS (1992). Surf Sci 275:450Google Scholar
  98. 98.
    Coluccia S, Marchese M, Marchese L, Martra G, Zecchina A (1993). Spectrochim Acta A 49:1289Google Scholar
  99. 99.
    Pacchioni G, Cogliandro G, Bagus PS (1992). Int J Quant Chem 42:1115Google Scholar
  100. 100.
    Bolis V, Carrato G, Magnaccia G, Morterra C (1998). Thermochim Acta 312:63Google Scholar
  101. 101.
    Zecchina A, Scarano D, Bordiga S, Spoto G, Lamberti C (2001). Adv Catal 46:265Google Scholar
  102. 102.
    Che M, Tench AJ (1982). Adv Catal 31:78Google Scholar
  103. 103.
    Pacchioni G, Ricart JM, Illas F (1994). J Am Chem Soc 116:10152Google Scholar
  104. 104.
    Di Valentin C, Finazzi E, Pacchioni G (2005). Surf Sci 591:70Google Scholar
  105. 105.
    Kapteijn F, Rodriguez-Mirasol J, Moulijn JA (1996). Appl Catal B Environ 9:25Google Scholar
  106. 106.
    Drago RS, Jurczyk K, Kob N (1997). Appl Catal B Environ 13:69Google Scholar
  107. 107.
    Izumi Y, Shimizu T, Kobayashi T, Aika K (2000). Chem Commun 12:1053Google Scholar
  108. 108.
    Scagnelli A, Di Valentin C, Pacchioni G (2006). Surf Sci 600:386Google Scholar
  109. 109.
    Zemva P, Lesar A, Senegacnik M, Kobal I (2000). Phys Chem Chem Phys 2:3319Google Scholar
  110. 110.
    Vijay A, Mills G, Metiu HJ (2003). Chem Phys 118:6536Google Scholar
  111. 111.
    Wahlstrom E, Lopez N, Schaub R, Thostrup P, Ronnau A, Africh C, Laegsgaard E, Norskov JK, Besenbacher F (2003). Phys Rev Lett 90:026101Google Scholar
  112. 112.
    Meier DC, Goodman DW (2004). J Am Chem Soc 126:1892Google Scholar
  113. 113.
    Lee SS, Fan CY, Wu TP, Anderson SL (2004). J Am Chem Soc 126:5682Google Scholar
  114. 114.
    Boccuzzi F, Chiorino A, Manzoli M (2002). Surf Sci 502–503:513Google Scholar
  115. 115.
    Vittadini A, Selloni A (2002). J Chem Phys 117:353Google Scholar
  116. 116.
    Haruta M (1997). Catal Today 36:153Google Scholar
  117. 117.
    Wörz AS, Heiz U, Cinquini F, Pacchioni G (2005). J Phys Chem B 109:18418Google Scholar
  118. 118.
    Neumaier M, Weigend F, Hampe O, Kappes MM (2005). J Chem Phys 122:104702Google Scholar
  119. 119.
    Schintke S, Schneider W-D (2004). J Phys Condens Matter 16:R49Google Scholar
  120. 120.
    Pacchioni G, Giordano L, Baistrocchi M (2005). Phys Rev Lett 94:226104Google Scholar
  121. 121.
    Repp J, Meyer G, Olsson FE, Persson M (2004). Science 305:493Google Scholar
  122. 122.
    Giordano L, Pacchioni G (2006). Phys Chem Chem Phys 8:3335Google Scholar
  123. 123.
    Kulawik M, Nilius N, Freund HJ (2006). Phys Rev Lett 96:036103Google Scholar
  124. 124.
    Giordano L, Cinquini F, Pacchioni G (2006). Phys Rev B 73:045414Google Scholar
  125. 125.
    Krischok S, Stracke P, Höfft O, Kempter V, Zhukovskii YF, Kotomin EA (2006). Surf Sci 600:3815Google Scholar
  126. 126.
    Wendt S, Ozensoy E, Wei T, Frerichs M, Cai Y, Chen MS, Goodman DW (2005). Phys Rev B 72:115409Google Scholar
  127. 127.
    Schmid G, Bäumle M, Geerkens M, Heim I, Osemann C, Sawitowski T (1999). Chem Soc Rev 28:179Google Scholar
  128. 128.
    Campbell CT (1997). Surf Sci Rep 27:1Google Scholar
  129. 129.
    Abbet S, Sanchez A, Heiz U, Schneider WD, Ferrari AM, Pacchioni G, Rösch N (2000). J Am Chem Soc 122:3453Google Scholar
  130. 130.
    Judai K, Wörz A, Abbet S, Heiz U, Del Vitto A, Giordano L, Pacchioni G (2005). Phys Chem Chem Phys 7:955Google Scholar
  131. 131.
    Abbet S, Heiz U, Häkkinen H, Landman U (2001). Phys Rev Lett 86:5950Google Scholar
  132. 132.
    Frank M, Bäumer M (2000). Phys Chem Chem Phys 2:3723Google Scholar
  133. 133.
    Sterrer M, Risse T, Freund H-J, Carrasco J, Illas F, Di Valentin C, Giordano L, Pacchioni G (2006). Angew Chemie Int Ed 45:2633Google Scholar
  134. 134.
    Chiesa M, Giamello E, Paganini MC, Pacchioni G, Soave R, Murphy DM, Sojka ZJ (2001). J Phys Chem B 105:497Google Scholar
  135. 135.
    Chiesa M, Giamello E, Di Valentin C, Pacchioni G, Sojka Z, Van Doorsiaer S (2005). J Am Chem Soc 127:16935Google Scholar
  136. 136.
    Yulikov M, Sterrer M, Heyde M, Rust H-P, Risse T, Freund HJ, Pacchioni G, Scagnelli A (2006). Phys Rev Lett 96:146804Google Scholar
  137. 137.
    te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van isbergen SJA, Snijders JG, Ziegler T (2001). J Comp Chem 22:931Google Scholar
  138. 138.
    Giordano L, Del Vitto A, Pacchioni G (2006). J Chem Phys 124:034701Google Scholar
  139. 139.
    Xe X, Goodman DW (1993). Surf Sci 282:323Google Scholar
  140. 140.
    Schroeder T, Giorgi JB, Bäumer M, Freund HJ (2002). Phys Rev B 66:165422Google Scholar
  141. 141.
    Giordano L, Ricci D, Pacchioni G, Ugliengo P (2005). Surf Sci 584:225Google Scholar
  142. 142.
    Weissenrieder J, Kaya S, Lu JL, Gao HJ, Shaikhutdinov S, Freund H–J, Sierka M, Todorova TK, Sauer J (2005). Phys Rev Lett 95:076103Google Scholar
  143. 143.
    Wallace WT, Min BK, Goodman DW (2005). J Mol Catal A 228:3Google Scholar
  144. 144.
    Min BK, Wallace WT, Goodman DW (2004). J Phys Chem B 108:14609Google Scholar
  145. 145.
    Ozensoy E, Min BK, Santra AK, Goodman DW (2004). J Phys Chem B 108:4351Google Scholar
  146. 146.
    Binnis C (2001). Surf Sci Reports 44:1Google Scholar
  147. 147.
    Franck M, Bäumer M (2000). Phys Chem Chem Phys 2:3723Google Scholar
  148. 148.
    Frank M, Baumer M, Kuhnemuth R, Freund HJ (2001). J Phys Chem B 105:8569Google Scholar
  149. 149.
    Haas G, Menck A, Brune H, Barth JV, Venables JA, Kern K (2000). Phys Rev B 61:11105Google Scholar
  150. 150.
    Bogicevic A, Jennison DR (1999) Surf Sci 437:L741; ibidem (2002). 515:L481Google Scholar
  151. 151.
    Giordano L, Di Valentin C, Goniakowski J, Pacchioni G (2004). Phys Rev Lett 92:096105Google Scholar
  152. 152.
    Sanchez A, Abbet S, Heiz U, Schneider WD, Häkkinen H, Barnett RN, Landman U (1999). J Phys Chem A 103:9573Google Scholar
  153. 153.
    Sanchez A, Abbet S, Heiz U, Schneider WD, Ferrari AM, Pacchioni G, Rösch N (2000). Surf Sci 454/456:984Google Scholar
  154. 154.
    Yudanov I, Pacchioni G, Neyman K, Rösch N (1997). J Phys Chem 101:2786Google Scholar
  155. 155.
    Ferrari AM, Giordano L, Rösch N, Heiz U, Abbet S, Sanchez A, Pacchioni G (2000). J Phys Chem B 104:10612Google Scholar
  156. 156.
    Yoon B, Häkkinen H, Landman U, Wörz AS, Antonietti JM, Abbet S, Judai K, Heiz U, (2005). Science 307:403Google Scholar
  157. 157.
    Antonietti J-M, Michalski M, Heiz U, Jones H, Lim KH, Rösch N, Del Vitto A, Pacchioni G (2005). Phys Rev Lett 94:213402Google Scholar
  158. 158.
    Del Vitto A, Pacchioni G, Lim KH, Rösch N, Antonietti J-M, Michalski M, Heiz U, Jones H (2005). J Phys Chem B 109:19876Google Scholar
  159. 159.
    Pacchioni G, Skuja L, Griscom DL (eds) (2000) Defects in SiO2 and related dielectrics: science and technology. NATO science series. Kluwer, DordrechtGoogle Scholar

Copyright information

© Springer-Verlag 2006

Authors and Affiliations

  • Fabrizio Cinquini
    • 1
  • Cristiana Di Valentin
    • 1
  • Emanuele Finazzi
    • 1
  • Livia Giordano
    • 1
  • Gianfranco Pacchioni
    • 1
  1. 1.Dipartimento di Scienza dei MaterialiUniversità di Milano-BicoccaMilanoItaly

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