Advertisement

Electrostatic Potential Determined from Electron Diffraction Data

  • Anatoly Avilov
Conference paper
Part of the NATO Science for Peace and Security Series B: Physics and Biophysics book series (NAPSB)

Abstract

Modern level of the precise electron diffraction structure analysis (EDSA) provides possibility of the quantitative analysis of electrostatic potential and electron density of crystals and, therefore, brings us closer towards the ultimate goal of direct study of properties of solids. It is shown on an example of NaCl type structures with ionic bonding and Ge, which has covalent bonds. Analytical structural models of crystals built on the basis of EDSA data, enabled for the first time quantitative characterization of chemical bonding and study of topological features of electrostatic potential. It was established that the inner crystal field is well structured, and its topological analysis revealed important features of a structure which essentially enrich our understanding of the interatomic interactions in crystals.

Keywords

Electrostatic Potential Nuclear Quadrupole Resonance Structure Amplitude Electron Diffraction Data Analytical Structural Model 
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.

References

  1. 1.
    Vainshtein B (1964) Structural analysis by electron diffraction. Pergamon, OxfordGoogle Scholar
  2. 2.
    Vainshtein BK, Zvyagin B, Avilov AS (1992) Electron diffraction structure analysis. In: Cowley JM (ed) Electron diffraction techniques. Oxford University Press, New YorkGoogle Scholar
  3. 3.
    Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev A 140:1133–1138MathSciNetADSGoogle Scholar
  4. 4.
    Kohn W, Sham LJ (1966) One-particle properties of an inhomogeneous interacting electron gas. Phys Rev A 145:561–567Google Scholar
  5. 5.
    Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864–871MathSciNetADSCrossRefGoogle Scholar
  6. 6.
    Avilov AS (1998) Quantitative determination of electrostatic potential of crystals by methods of electron diffraction structure analysis. Crystallogr Rep 43:925–933ADSGoogle Scholar
  7. 7.
    Avilov AS, Kulygin AK, Pietsch U, Spence JCH, Tsirelson VG, Zuo JM (1999) Scanning system for high-energy electron diffractometry. J Appl Crystallogr 32:1033–1038CrossRefGoogle Scholar
  8. 8.
    Avilov A, Kuligin K, Nicolopoulos S, Nickolskiy M, Portillo J, Lepeshov G, Sobolev B, Collette JP, Robins AS, Fischione P (2007) Precession technique and electron diffractometry as new tools for crystal structure analysis and chemical bonding determination. Ultramicroscopy 107:431–444CrossRefGoogle Scholar
  9. 9.
    Bader RFW (1990) Atoms in molecules – a quantum theory. Oxford University Press, OxfordGoogle Scholar
  10. 10.
    Feynman RP (1939) Forces in molecules. Phys Rev 56:340–343ADSzbMATHCrossRefGoogle Scholar
  11. 11.
    Hellmann H (1937) Einfuerung in die quantum-chemie. Deuticke, LeipzigGoogle Scholar
  12. 12.
    Tsirelson VG, Avilov AS, Lepeshov GG, Kulygin AK, Stahn J, Pietsch U, Spence JCH (2001) Quantitative analysis of the electrostatic potential in rock-salt crystals using accurate electron diffraction data. J Phys Chem B 105:5068–5074CrossRefGoogle Scholar
  13. 13.
    Hansen NK, Coppens P (1978) Electron population analysis of accurate diffraction data 6 testing aspherical atom refinements on small-molecule data sets. Acta Crystallogr A 34:909–921ADSCrossRefGoogle Scholar
  14. 14.
    Coppens P, Guru Row TN, Leung P, Stevens ED, Becker P, Yang YW (1979) Electron population analysis of accurate diffraction data 7. Net atomic charges and molecular dipole-moments from spherical-atom X-ray refinements, and the relation between atomic charge and shape. Acta Crystallogr A 35:63–72ADSCrossRefGoogle Scholar
  15. 15.
    Spence JCH (1993) On the accurate measurement of structure-factor amplitudes and phases by electron-diffraction. Acta Crystallogr A 49:231–260CrossRefGoogle Scholar
  16. 16.
    Lu ZW, Zunger A, Deutsch M (1995) Electronic charge-distrubution in crystalline germanium. Phys Rev B 52:11904–11911ADSCrossRefGoogle Scholar
  17. 17.
    Protas J (1997) MOLDOS96/MOLLY PC-DOS. Univ NancyGoogle Scholar

Copyright information

© Springer Science+Business Media Dordrecht 2012

Authors and Affiliations

  1. 1.Institute of Crystallography of Russian Academy of Sciences, ICRASMoscowRussia

Personalised recommendations