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 / CAVAZZONI C.; COLLE R.; FARCHIONI R.; GROSSO G. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 69:(2004), pp. 115213-1-115213-6. [10.1103/PhysRevB.69.115213]
Ab-Initio Molecular Dynamics Study of the Structure of Emeraldine Base Polymers
COLLE, RENATO;
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
