| 四面体型含碳簇合物MC4H12的电子结构计算 |
| CALCULATION OF ELECTRONIC STRUCTURE OF TETRAHEDRAL CLUSTER COMPOUND MC4H12 |
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| 摘要: 用四面体含碳原子簇模型MC4H12(M=C,B)和量子化学的Gaussian76从头计算方法,对金刚石晶体及其代位硼体系的电子结构进行了无调节参数计算。提出了以激发能概念确定原子簇模型的晶体带隙和以原子内层电子能量校正含杂原子簇杂质能级的观点。所得金刚石晶体带隙值以及硼杂质能级在带隙中的位置与实验值及其他有关计算值都符合得很好。 |
| 关键词: 四面体簇 晶体带隙 从头算方法 金刚石晶体 |
| 基金项目: |
| Abstract: The electronic structures of the diamond crystal and the substitute hetero atom B in diamond have been calculated with the simulant cluster model MC4H12 (M=C or B) by means of the Gaussian 76 ab initio method. In present work,it is suggested that the band gap of crystal is defined by the excited energy of the simulant cluster and the energy level of the electronic energy of the inner shell of some atom. The computed results of the band gapof diamond crystal (5.58eV) and the energy level of the hetero atom B in diamond crystal (Ev+0.2GeV) are in agreement with the experimental values and other relevant results. |
| Keywords: tetrahedral cluster ab initio method diamond crystal baad gap of crystal |
| 投稿时间：1985-01-23 |
| 摘要点击次数: 1212 |
| 全文下载次数: 1346 |
| 吴伟雄,游效曾,戴安邦,孙仁安.四面体型含碳簇合物MC4H12的电子结构计算[J].无机化学学报,1985,1(1):61-66. |
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