Band structure built from oligomer calculations

Anna Pomogaeva, Bernard Kirtman, Feng Long Gu, Yoriko Aoki

    Research output: Contribution to journalArticle

    18 Citations (Scopus)

    Abstract

    A method to build accurate band structures of polymers from oligomer calculations has been developed. This method relies on systematic procedures for (i) assigning k values, (2) eliminating strongly localized molecular orbitals, and (iii) connecting bands across the entire Brillouin zone. Illustrative calculations are carried out at the HF/STO-3G level for trans-polyacetylene (PA), poly(para-phenylene) (PPP), and water chains. More stringent tests at several different levels are reported for polydiacetylene/polybutatriene.

    Original languageEnglish
    Article number074109
    JournalJournal of Chemical Physics
    Volume128
    Issue number7
    DOIs
    Publication statusPublished - Mar 3 2008

    Fingerprint

    oligomers
    Oligomers
    Band structure
    Polyacetylenes
    polyacetylene
    Molecular orbitals
    Brillouin zones
    molecular orbitals
    Polymers
    Water
    polymers
    water
    poly-para-phenylene
    polydiacetylene

    All Science Journal Classification (ASJC) codes

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

    Cite this

    Band structure built from oligomer calculations. / Pomogaeva, Anna; Kirtman, Bernard; Gu, Feng Long; Aoki, Yoriko.

    In: Journal of Chemical Physics, Vol. 128, No. 7, 074109, 03.03.2008.

    Research output: Contribution to journalArticle

    Pomogaeva, Anna ; Kirtman, Bernard ; Gu, Feng Long ; Aoki, Yoriko. / Band structure built from oligomer calculations. In: Journal of Chemical Physics. 2008 ; Vol. 128, No. 7.
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