Dimensional changes as a function of charge injection for trans-polyacetylene: A density functional theory study

Guangyu Sun, Jeno Kürti, Miklos Kertesz, Ray H. Baughman

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Density functional theory (DFT) was used to predict the observed strains resulting from charge injection in doped trans-polyacetylene guest-host materials using VASP, a DFT solid state program employing ultrasoft pseudopotentials, and plane wave basis sets. Calculations on three types of models were presented, using optimized and nonoptimized interchain distances and "generic" models.

Original languageEnglish
Pages (from-to)7691-7697
Number of pages7
JournalJournal of Chemical Physics
Volume117
Issue number16
DOIs
Publication statusPublished - Oct 22 2002

ASJC Scopus subject areas

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

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