A simple model for the estimation of charge accumulation in amorphous selenium

R. Lukács, S. Kugler

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Based on bond angle an elementary atomic triad model is proposed for the estimation of atomic charge accumulation inside distorted selenium chains. The calculated charges applying this model are in a good correlation with charge accumulations on selenium atoms derived by the Hartree-Fock ab initio method. Using this model the distribution of atomic charge accumulation is estimated in amorphous selenium.

Original languageEnglish
Pages (from-to)287-288
Number of pages2
JournalChemical Physics Letters
Volume494
Issue number4-6
DOIs
Publication statusPublished - Jul 19 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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