Restricted hartree-fock investigation of the changes induced in the electronic structure of an infinite chain of hydrogen atoms when doping with lithium

J. Delhalle*, Jean-Luc Bredas, J. M. André

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

A restricted Hartree-Fock study of the posible structural modifications of an infinite model chain under the effect of doping is presented It is shown that the tendency to bond alternation decreases with dopina and that there exists an optimal dopant concentration at which almost regular electron distribution is attained and the electrical energy gap is minimized.

Original languageEnglish (US)
Pages (from-to)93-97
Number of pages5
JournalChemical Physics Letters
Volume78
Issue number1
DOIs
StatePublished - Feb 15 1981

ASJC Scopus subject areas

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

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