Isomerization of C60 fullerenes
Isomerization of C60 fullerenes
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DOI：
10.1063/1.462269
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发表时间：
1992-06
影响因子：
4.4
通讯作者：
J. Yi;J. Bernholc
中科院分区：
文献类型：
--
作者：
J. Yi;J. Bernholc
Car-Parrinello计算表明，C60异构体之间的转换涉及超过5 eV的势垒，尽管bakyball和次低的异构体之间的能量差只有1.6 eV。因此，C60异构化需要较高的温度和较长的退火期。
Car–Parrinello calculations show that the transformation between C60 isomers involves barriers in excess of 5 eV, although the energetic difference between the buckyball and the next lowest isomer is only 1.6 eV. C60 isomerization thus requires high temperatures and long annealing times.