Structure and properties of polymers calculated by Ab initio molecular dynamics

G. Brocks*, P. J. Kelly, R. Car

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

9 Citations (Scopus)
57 Downloads (Pure)


The Car-Parrinello ab initio molecular dynamics scheme combines electronic structure calculations with complete geometry optimizations very efficiently. For the first time we apply this method to organic semiconducting polymers. Equilibrium geometries are calculated for a series of polymers: polythiophene (PTh), polyisothianaphtene (PITN), polyparaphenylene (PPP), polyaniline (PANI) and polyparaphenylenesulfide (PPS). The bandgaps of these polymers, calculated with the local density functional, are shown to correctly represent the trend in the experimental optical bandgap.

Original languageEnglish
Pages (from-to)4243-4248
Number of pages6
JournalSynthetic metals
Issue number2-3
Publication statusPublished - 19 Apr 1993
Externally publishedYes


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