Electronic and vibrational properties of C60 at finite temperature from ab initio molecular dynamics.
Electronic and vibrational properties of C60 at finite temperature from ab initio molecular dynamics.
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从头开始分子动力学研究 C60 在有限温度下的电子和振动特性。
DOI：
10.1103/physrevb.44.4056
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发表时间：
1991
期刊：
影响因子：
--
通讯作者：
Enrico Clementi
中科院分区：
文献类型：
--
作者：
Bradley P. Feuston;Wanda Andreoni;Michele Parrinello;Enrico Clementi
C60富勒烯结构的Car-Parrinello分子动力学研究已经完成。基态性质的计算和发现与其他理论估计。计算了这种团簇的有限温度性质。这些可以直接与在有限温度下进行的实验进行比较。的比较是非常有利的结构，振动和电子性质。
A Car-Parrinello molecular-dynamics study of C 60 in the fullerene structure has been performed. The ground-state properties were calculated and found to be in agreement with other theoretical estimates. The finite-temperature properties of such clusters are computed. These can be directly compared to experiments performed at finite temperature. The comparison is very favorable for structural, vibrational, and electronic properties.