Theoretical and Experimental Chemistry

, Volume 20, Issue 4, pp 447–451 | Cite as

Calculations of electronic structure and density of states of ideal and disordered silicon clusters

  • A. M. Grekhov
  • V. M. Gun'ko
  • G. M. Klapchenko
  • Yu. P. Tsyashchenko
Brief Communications


Silicon Silicon Cluster 
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Literature cited

  1. 1.
    R. P. Messmer, “Cluster model theory and its application to metal surface-adsorbate systems,” in: The Nature of the Surface Chemical Bond, North-Holland, Amsterdam (1979), p. 53–111.Google Scholar
  2. 2.
    H. Bock, W. Eusslin, F. Feher, and R. Freund, “Photoelectron spectra and molecular properties. Ionisation potentials of silanes SinH2n+2,” J. Am. Chem. Soc., 98, No. 3, 668–674 (1976).Google Scholar
  3. 3.
    K. H. Johnson, H. J. Kolari, J. P. de Neufville, and D. L. Morel, “Theoretical models for electronic structures of hydrogenated amorphous silicon,” Phys. Rev. B, 21, No. 2, 643–647 (1980).Google Scholar
  4. 4.
    M. E. Eberhart, K. H. Johnson, and D. Adler, “Theoretical models for the electronic structures of hydrogenated amorphous silicon. 2. Three-center bonds,” Phys. Rv. B., 26, No. 6, 3138–3143 (1982).Google Scholar
  5. 5.
    B. G. Cartling, “Localized description of the electronic structure of covalent semi-conductors,” J. Phys. C, 8, No. 19, 3171–3182 (1975).Google Scholar
  6. 6.
    L. A. Hemstreet, “Electronic states of simple-transition-metal impurities in silicon,” Phys. Rev. B, 15, No. 2, 834–839 (1977).Google Scholar
  7. 7.
    A. Fazzio, M. J. Caldas, and J. R. Leite, “Point defects in covalent semiconductors: a molecular cluster model,” Int. J. Quant. Chem., No. 13, 349–361 (1979).Google Scholar
  8. 8.
    G. de Meyer, R. Hoogewijs, W. Lambrecht, and J. Vennik, “The influence of hydrogen saturation on the local densities of states in small Si, Ge, and GaAs clusters,” Surf. Sci., 106, No. 1, 498–508 (1981).Google Scholar
  9. 9.
    A. Redondo, W. A. Goddart, T. C. McGill, and G. T. Surratt, “Relaxation of (111) silicon surface atoms from studies of Si4H9 clusters,” Solid State Commun., 21, No. 11, 991–994 (1977).Google Scholar
  10. 10.
    G. T. Surratt and W. A. Goddart, “Electronic states of silicon vacancy. 1. Covalent states,” Phys. Rev. B, 18, No. 5, 987–990 (1976).Google Scholar
  11. 11.
    K. Herman and P. S. Bagus, “Localized model for hydrogen chemisorption on the silicon (111) surface,” Phys. Rev. B, 20, No. 4, 1603–1610 (1979).Google Scholar
  12. 12.
    A. C. Kenton and M. W. Ribarsky, “Ab initio calculations on hydrogen-bonded silicon clusters,” Phys. Rev. B, 23, No. 6, 2897–2910 (1981).Google Scholar
  13. 13.
    W. S. Vermoerd and F. J. Kok, “Relaxation and reconstruction of Si and diamond (111) surfaces using X4H9 clusters,” Surf. Sci., 80, No. 1, 89–92 (1979).Google Scholar
  14. 14.
    K. Tanaka and R. Tsu, “Effects of quantitative disorders on the electronic structures of Si and Ge,” Phys. Rev. B, 24, No. 4, 2038–2050 (1981).Google Scholar
  15. 15.
    V. I. Gavrilenko, A. M. Grekhov, and V. G. Litovinchenko, “Changes in electron energy structure in silicon during amorphization,” Kvantovaya Élektron., No. 26, 98–109 (1984).Google Scholar
  16. 16.
    V. G. Maslov, “A program for calculating molecular systems by the INDO method on the basis of up to 232 orbitals,” Zh. Strukt. Khim., 18, No. 2, 414–415 (1977).Google Scholar
  17. 17.
    A. M. Nesterenko and V. G. Maslov, “A program implementing the INDO method in a basis of up to 232 orbitals with the inclusion of d electrons,” Zh. Strukt. Khim., 20, No. 5, 949–950 (1979).Google Scholar
  18. 18.
    R. C. Bingham, M. J. C. Dewar, and D. M. Lo, “Ground state of molecules. 25 MINDO/3. An improved version of the MINDO semiempirical SCF-MO method,” J. Am. Chem. Soc., 97, No. 6, 1285–1293 (1975).Google Scholar

Copyright information

© Plenum Publishing Corporation 1985

Authors and Affiliations

  • A. M. Grekhov
    • 1
    • 2
  • V. M. Gun'ko
    • 1
    • 2
  • G. M. Klapchenko
    • 1
    • 2
  • Yu. P. Tsyashchenko
    • 1
    • 2
  1. 1.Semiconductors InstituteAcademy of Sciences of the Ukrainian SSRUkrainian
  2. 2.Petrochemistry Division, Institute of Physical Organic Chemistry and Coal ChemistryAcademy of Sciences of the Ukrainian SSRKiev

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