Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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A Green's-Matrix Approach to Chemisorption

  • Jang, Yun-Hee (Department of Chemistry, Seoul National University) ;
  • Kim, Ho-Jing (Research Institute of Molecular Sciences)
  • Published : 1993.04.20
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Abstract

A self-consistent-field Green's matrix method for the calculation of electronic properties of chemisorbed system is devised and applied to the methanol on copper(110) surface. The method is based on CNDO Hartree-Fock approximation. Contour integration in the complex energy plane is used for an efficient calculation of the charge-density bond-order matrix. The information on each fragment prior to chemisorption is efficiently used and a small number of iterations are needed to reach the self-consistency. The changes of density of states and other quantities of methanol due to chemisorption are consistent with reported experimental results.

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