| Mg掺杂硅团簇MgSin(n=1~10)的结构和电子性质研究 |
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| 引用本文： | 阮文,刘绥红,宋红莲,金仕显.Mg掺杂硅团簇MgSin(n=1~10)的结构和电子性质研究[J].四川大学学报(自然科学版),2018,55(3):527-532. |
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| 作者姓名： | 阮文 刘绥红 宋红莲 金仕显 |
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| 作者单位： | 井冈山大学数理学院 |
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| 基金项目： | 国家自然科学基金(11364023); 江西省教育厅科技研究项目(GJJ160737); 井冈山大学博士科研启动基金(JZB11003); 江西省大学生创新创业训练项目(赣财教指［2014］57号); 江西省自然科学基金项目（20171BAB201020） |
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| 摘 要： | 运用杂化密度泛函B3LYP理论方法,在6-311+G(d,p)基组水平上对MgSin(n=1~10)多种低能异构体进行优化,获得了各个尺寸下团簇的最低能量结构,并研究MgSin(n=1~10)的结构特点和电子性质.结果表明单个镁原子掺杂硅可得到稳定的二元掺杂团簇.
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| 关 键 词： | 密度泛函理论 Mg掺杂硅团簇 几何结构 电子性质 |
| 收稿时间： | 2016/10/31 0:00:00 |
| 修稿时间： | 2016/12/15 0:00:00 |
Theoretical study on the geometric structures and electronic properties of Mg doped silicon clusters |
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| RUAN Wen,LIU Sui-Hong,SONG Hong-Lian and JIN Shi-Xian.Theoretical study on the geometric structures and electronic properties of Mg doped silicon clusters[J].Journal of Sichuan University (Natural Science Edition),2018,55(3):527-532. |
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| Authors: | RUAN Wen LIU Sui-Hong SONG Hong-Lian and JIN Shi-Xian |
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| Institution: | School of Mathematics and Physics, Jinggangshan University,School of Mathematics and Physics, Jinggangshan University,School of Mathematics and Physics, Jinggangshan University and School of Mathematics and Physics, Jinggangshan University |
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| Abstract: | The geometric structures and electronic properties of MgSin (n = 1-10) are studying by using the B3LYP method of the density functional theory (DFT) at the 6-311G (d) set basis level. And several lower energy geometric structures of the MgSin (n = 1-10) are obtained. The results show that the lowest energy structures of the magnesium doped silicon clusters can exist stably. |
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| Keywords: | Density functional theory Mg doped silicon clusters Geometric structures Electronic properties |
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