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Clusters and bulk beryllium: A molecular orbital versus crystal orbital study

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Czechoslovak Journal of Physics Aims and scope

Abstract

The quasirelativistic CNDO/1 and EHT methods have been applied to investigate the electronic structure of {Be}125, {Be}216 and {Be}343 clusters generated by a multiplication of the unit cell. The DOS profiles and their projections were calculated. These data were correlated with the periodic crystal orbitals of the EHT and ab-initio quality, respectively, as well as with the ASW method.

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References

  1. Whanhbo M.-H., Evain M., Hughbanka T., Kertesz M., Wijeyesekera S., Wilker C., Zheng C., and Hoffmann R.: Program EHMACC. Quantum Chemistry Program Exchange 571, 1988.

  2. Dovesi R., Pisani C., Roetti C., and Saunders V. R.: Program CRYSTAL92. Quantum Chemistry Program Exchange 577, 1984.

  3. Hedin L. and Lundquist B. I.: J. Phys. C: Solid State Phys.4 (1971) 2064.

    Google Scholar 

  4. Mackay K. J. H. and Hill An. A.: J. Nucl. Mater8 (1963) 263.

    Google Scholar 

  5. Boča R.: Int. J. Quantum Chem.31 (1987) 941.

    Google Scholar 

  6. Pyykkö P. and Lohr L. L., Jr.: Inorg. Chem.20 (1981) 1950.

    Google Scholar 

  7. Boča R.: Program MOSEM8. Slovak Technical University, Bratislava, 1993.

    Google Scholar 

  8. Boča R., Hajko P., and Benco L'.: Czech. J. Phys.42 (1992) 685.

    Google Scholar 

  9. Boča R., Benkovský I., and Benco L'.: Czech. J. Phys.42 (1992) 1005.

    Google Scholar 

  10. Boča R., Hajko P., Benco L'., Benkovský I., and Faktor D.: Czech. J. Phys.43 (1993) 813.

    Google Scholar 

  11. Boča R., Benkovský I., Faktor D., and Benco L'.: Czech. J. Phys.44 (1994) 585.

    Google Scholar 

  12. Williams A. R., Kubler R., and Gelatt C. D., Jr.: Phys. Rev. B19 (1979) 6094.

    Google Scholar 

  13. Dovesi R., Pisani C., Ricca F., and Roetti C.: Phys. Rev. B25 (1982) 3731.

    Google Scholar 

  14. Papaconstantopoulos D. A.: Handbook of the Band Structure of Elemental Solids. Plenum Press, New York, 1986, p. 55.

    Google Scholar 

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Authors and Affiliations

  1. Department of Inorganic Chemistry, Slovak Technical University, Radlinského 9, SK-81239, Bratislava, Slovakia

    R. Boča & P. Hajko

  2. Institute of Inorganic Chemistry, Slovak Acad. Sci., Dúbravská cesta, SK-84235, Bratislava, Slovakia

    L'. Benco

Authors
  1. R. Boča
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  2. P. Hajko
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  3. L'. Benco
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Additional information

We acknowledge C. Roetti for making the New version of CRYSTAL 92 available and thank P. C. Schmidt for ASW computer code. This work is in part supported by the Slovak Grant Agency for Science (research grant No. 4340).

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Boča, R., Hajko, P. & Benco, L. Clusters and bulk beryllium: A molecular orbital versus crystal orbital study. Czech J Phys 44, 897–904 (1994). https://doi.org/10.1007/BF01715483

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  • DOI: https://doi.org/10.1007/BF01715483

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