Structure and dynamics of solid C60.
作者： Q.-M. Zhang , Jae-Yel Yi , J. Bernholc
DOI: 10.1103/PHYSREVLETT.66.2633
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摘要: Results of ab initio molecular-dynamics simulations the properties solid C 60 are reported. The soccer-ball structure molecular is well preserved in solid. T=0 consists alternating single and double bonds, but this distinction becomes blurred at relatively low temperatures. intermolecular interactions so weak that individual can rotate At high temperatures vibrations cause large distortions, cage still preserved. present results excellent agreement with photoemission NMR data
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