Structure and properties of polymers calculated by Ab initio molecular dynamics

G. Brocks; P. J. Kelly; R. Car

doi:10.1016/0379-6779(93)90731-B

Structure and properties of polymers calculated by Ab initio molecular dynamics

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

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	4243-4248
Number of pages	6
Journal	Synthetic Metals
Volume	57
Issue number	2-3
DOIs	https://doi.org/10.1016/0379-6779(93)90731-B
State	Published - Apr 19 1993
Externally published	Yes

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/0379-6779(93)90731-B

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abstract = "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.",

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AU - Brocks, G.

AU - Kelly, P. J.

AU - Car, R.

PY - 1993/4/19

Y1 - 1993/4/19

N2 - 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.

AB - 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.

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ER -

Structure and properties of polymers calculated by Ab initio molecular dynamics

Abstract

All Science Journal Classification (ASJC) codes

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