Structure and properties of polymers calculated by ab initio molecular dynamics

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

Structure and properties of polymers calculated by ab initio molecular dynamics

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

Research output: Contribution to journal › Conference article › peer-review

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), polypyrrole (PPy), 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 pt 6
State	Published - Jan 1 1993
Externally published	Yes
Event	Proceedings of the International Conferece on Science and Technology of Synthetic Metals - Goteborg, Swed Duration: Aug 12 1992 → Aug 18 1992

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Structure and properties of polymers calculated by ab initio molecular dynamics",

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), polypyrrole (PPy), 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.",

author = "G. Brocks and Kelly, {P. J.} and R. Car",

year = "1993",

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language = "English (US)",

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journal = "Synthetic Metals",

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note = "Proceedings of the International Conferece on Science and Technology of Synthetic Metals ; Conference date: 12-08-1992 Through 18-08-1992",

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TY - JOUR

T1 - Structure and properties of polymers calculated by ab initio molecular dynamics

AU - Brocks, G.

AU - Kelly, P. J.

AU - Car, R.

PY - 1993/1/1

Y1 - 1993/1/1

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), polypyrrole (PPy), 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), polypyrrole (PPy), 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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M3 - Conference article

AN - SCOPUS:0027574750

SN - 0379-6779

VL - 57

SP - 4243

EP - 4248

JO - Synthetic Metals

JF - Synthetic Metals

IS - 2 -3 pt 6

T2 - Proceedings of the International Conferece on Science and Technology of Synthetic Metals

Y2 - 12 August 1992 through 18 August 1992

ER -

Structure and properties of polymers calculated by ab initio molecular dynamics

Abstract

All Science Journal Classification (ASJC) codes

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