Competitive diamond‐like and endohedral fullerene structures of Si70
Competitive diamond‐like and endohedral fullerene structures of Si70
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DOI：
10.1002/jcc.21708
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发表时间：
2011-05
影响因子：
3
通讯作者：
Li-zhen Zhao;Li-zhen Zhao;Wan-Sheng Su;Wan-Sheng Su;Wen-Cai Lu;Wen-Cai Lu;C. Wang;Kai-Ming Ho
中科院分区：
文献类型：
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作者：
Li-zhen Zhao;Li-zhen Zhao;Wan-Sheng Su;Wan-Sheng Su;Wen-Cai Lu;Wen-Cai Lu;C. Wang;Kai-Ming Ho
我们用第一性原理计算研究了Si70团簇的结构和稳定性。用Becke-Lee-Yang-Parr和B3LYP交换相关泛函进行密度泛函计算的结果表明，与Si70的面内富勒烯相比，钻石状的Si70异构体是最稳定的结构。另一方面，如果使用Predew-Burke-Ernzerhof官能团，则Si16@Si54的面内富勒烯的能量略低于类钻石的Si70。我们的计算结果表明，在n=70左右，面内富勒烯和类金刚石异构体有望成为竞争对手。对计算的红外振动光谱、电离势和逆迁移率也进行了计算和讨论。©2010 Wiley期刊，Inc.《康普特化学》，2011
We performed first‐principles calculations to study the structure and stability of Si70 cluster. The results from the density functional theory calculation with the Becke–Lee–Yang–Parr and B3LYP exchange‐correlation functionals suggest that a diamond‐like Si70 isomer is the most stable structure, in contrast to endohedral fullerenes of Si70. On the other hand, an endohedral fullerene of Si16@Si54 was found to be slightly lower in energy than the diamond‐like Si70 if the Predew–Burke–Ernzerhof functional is used. Our calculation results suggest that around n = 70, the endohedral fullerene and diamond‐like isomer are expected to be competitive. The calculated IR vibration spectra, ionization potential, and inverse mobilities were also calculated and discussed. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011