Structural and Electronic Properties of Pure and Doped Fullerenes
作者： Wanda Andreoni , François Gygi , Michele Parrinello
DOI: 10.1007/978-94-017-2645-0_39
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摘要: We present the results of ab-initio molecular dynamics studies pure and doped fullerenes. In particular, we have determined electronic ionic properties C60 C70. For C60, also studied finite temperature dynamical properties, which are found to be in excellent agreement with experimental results. view recent synthesis cages, investigated effect chemical doping. The systems C59B, C59N, K@(C59B) C58BN.
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