A vibrational potential function is proposed for Buckminsterfullerene (C60) in terms of stretching, bending and torsional coordinates. Good agreement of calculated with experimental frequencies is found. On the basis of this potential function a molecular dynamics study of C60 is performed with simulation of the Raman spectrum.
A vibrational potential function for molecular dynamics simulation of buckminsterfullerene / Procacci, P.; Cardini, G.; Salvi, P.R.. - In: MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY. SECTION A, MOLECULAR CRYSTALS AND LIQUID CRYSTALS. - ISSN 1058-725X. - ELETTRONICO. - 229:(1993), pp. 75-81. [10.1080/10587259308032179]
A vibrational potential function for molecular dynamics simulation of buckminsterfullerene
PROCACCI, PIERO;CARDINI, GIANNI;SALVI, PIER REMIGIO
1993
Abstract
A vibrational potential function is proposed for Buckminsterfullerene (C60) in terms of stretching, bending and torsional coordinates. Good agreement of calculated with experimental frequencies is found. On the basis of this potential function a molecular dynamics study of C60 is performed with simulation of the Raman spectrum.
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