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
Riccardo Farchioni;Giuseppe Grosso
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
