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On the theory of electronic structure of crystal surfaces

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Abstract

Electron wave functions are calculated for a system of two onedimensional atomic chains to illustrate the application of the modified tight binding equation method. A transfer of the local density of electronic states (LDES) from terminal to internal atoms of the chains, the effect of the emergence of the local state on LDES, and the variation of occupancy as a function of energy depending on the position of the atom relative to the end of the chain are discussed. In the limiting case of noninteracting chains, changes in LDES due to adsorption of the atom on the chain are considered.

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Authors and Affiliations

  1. G. K. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, USSR

    V. M. Tapilin

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  1. V. M. Tapilin
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Additional information

Translated fromZhurnal Strukturnoi Khimii, Vol. 38, No. 5, pp. 825–833, September–October, 1997.

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Tapilin, V.M. On the theory of electronic structure of crystal surfaces. J Struct Chem 38, 689–697 (1997). https://doi.org/10.1007/BF02763879

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  • DOI: https://doi.org/10.1007/BF02763879

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