We present a Car-Parrinello molecular-dynamics study of the three-dimensional crystalline regions of the emeraldine base II polymer. Our results are compared with the structure obtained from experimental x-ray diffraction spectra and with similar calculations performed on an isolated infinite chain of the emeraldine base polymer. Environmental interchain effects are thus highlighted.

Ab initio molecular dynamics study of the structure of emeraldine base polymers

GROSSO, GIUSEPPE
2004

Abstract

We present a Car-Parrinello molecular-dynamics study of the three-dimensional crystalline regions of the emeraldine base II polymer. Our results are compared with the structure obtained from experimental x-ray diffraction spectra and with similar calculations performed on an isolated infinite chain of the emeraldine base polymer. Environmental interchain effects are thus highlighted.
Cavazzoni, C; Colle, R; Farchioni, R; Grosso, Giuseppe
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/88870
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