Ab initio molecular orbital calculation on graphite: Selection of molecular system and model chemistry
Ab initio molecular orbital calculation on graphite: Selection of molecular system and model chemistry
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DOI：
10.1016/s0008-6223(98)00078-5
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发表时间：
1998-01-01
期刊：
影响因子：
10.9
通讯作者：
Yang, RT
中科院分区：
文献类型：
--
作者：
Chen, N;Yang, RT
在单层石墨上进行了Nb从头算分子轨道研究。使用了六个尺寸增加到七个环的石墨模型。所有的边缘，除了一侧是自由的“表面”，都被氢原子饱和。对键长、键角、键级数、拉曼频率和拉曼活性的计算结果与在石墨上的实验数据进行了比较。为了选择合适的模型作为分子体系，选择合适的计算水平作为模型化学，对所有的石墨模型进行了三个水平的从头计算。HF/3-21G(D)水平的模型化学，与高水平相比，需要的计算量大大减少，可以产生与实验数据很好一致的结果。石墨型C25H9足以代表石墨。(C)1998爱思唯尔科学有限公司。保留所有权利。
An nb initio molecular orbital study is performed on a single layer of graphite. Six graphite models with increasing sizes up to seven rings are used. All edges, except one side which is the free "surface", are saturated with hydrogen atoms. The calculated results on bond length, bond angle, bond order, and Raman frequency and activity are compared with experimental data on graphite. Three levels of ab initio calculations are performed for all graphite models in order to select the suitable model as the Molecular System and the suitable level of calculation as the Model Chemistry. The model chemistry of the HF/3-21G(d) level, which demands substantially less computation compared to higher levels, can produce results in good agreement with experimental data. The graphite model C25H9 is adequate to represent graphite. (C) 1998 Elsevier Science Ltd. All rights reserved.