| 原子簇模型晶体带隙的计算 |
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| 引用本文： | 孙仁安,吴伟雄,游效曾,戴安邦.原子簇模型晶体带隙的计算[J].无机化学学报,1986,2(2):21-26. |
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| 作者姓名： | 孙仁安 吴伟雄 游效曾 戴安邦 |
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| 作者单位： | 南京固体器件研究所
(孙仁安)，南京大学配位化学研究所
(吴伟雄，游效曾)，南京大学配位化学研究所(戴安邦) |
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| 摘 要： | 本文以金刚石的原子簇模型化合物MC_4H_(12)为例,使用CNDO、INDO、MNDO(对M=C)和ab initio(对M=C,B,N)方法,对原子簇模型晶体带隙和电子结构进行了计算。将原子簇模型的晶体带隙定义为原子簇体系的激发能,其结果普遍地比基态的前线轨道处理法要好得多。另外,还对C_5H_(12)分子的光电子能谱以及N杂质引起的晶格畸变和顺磁共振实验结果作了合理解释。
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| 关 键 词： | 原子簇模型 晶体带隙 激发能 |
| 收稿时间： | 1985/11/18 0:00:00 |
CALCULATION OF BAND GAP OF CRYSTAL BY CLUSTER MODEL |
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| Sun Renan,Wu Weixiong,You Xiaozeng and Dai Anbang.CALCULATION OF BAND GAP OF CRYSTAL BY CLUSTER MODEL[J].Chinese Journal of Inorganic Chemistry,1986,2(2):21-26. |
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| Authors: | Sun Renan Wu Weixiong You Xiaozeng and Dai Anbang |
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| Abstract: | The electronic structures of the cluster MC5H12 have been calculated by means of the CNDO, MNDO, INDO (for M=C), and ab initio (for M-C, B, N) methods. The band gap of crystal in the cluster model is defined as the excited energy for the cluster system. In general, the values of the band gap by this definition are more in agreement with experimental results than those obtained from the front orbital method. Also the data of the photoelectron spectrum for the C8H12 molecule and the experimental results about lattice distortion by N atom and EPR have been reasonably interpreted. |
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| Keywords: | cluster model band gap of crystal excited energy |
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