| Ca掺杂Si团簇的几何结构和电子性质的密度泛函理论研究 |
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| 引用本文： | 阮 文,金仕显,宋红莲,谢安东,刘绥红,林娟,温在国.Ca掺杂Si团簇的几何结构和电子性质的密度泛函理论研究[J].原子与分子物理学报,2018,35(2):253-260. |
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| 作者姓名： | 阮 文 金仕显 宋红莲 谢安东 刘绥红 林娟 温在国 |
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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，,省市自然科学基金 |
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| 摘 要： | 采用密度泛函理论(DFT)B3LYP方法在6-311+G(d,p)基组水平,对CaSi_n(n=1~10)的结构进行优化,得出各个尺寸下团簇处于最低能量的结构模型,并对其稳定性等物理化学性质进行理论研究,表明CaSi_2、CaSi_5和CaSi_9为幻数团簇.
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| 关 键 词： | 密度泛函理论B3LYP方法 CaSin团簇 几何结构 电子性质 |
| 收稿时间： | 2017/3/28 0:00:00 |
| 修稿时间： | 2017/5/8 0:00:00 |
Theoretical study on the geometric structure and electronic properties of Ca doped Si clusters by density functional theory |
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| Ruan Wen,Jin Shi-Xian,Song Hong-Lian,Xie An-Dong,Liu Sui-Hong,Lin Juan and Wen Zai-Guo.Theoretical study on the geometric structure and electronic properties of Ca doped Si clusters by density functional theory[J].Journal of Atomic and Molecular Physics,2018,35(2):253-260. |
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| Authors: | Ruan Wen Jin Shi-Xian Song Hong-Lian Xie An-Dong Liu Sui-Hong Lin Juan and Wen Zai-Guo |
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| Institution: | College of math and physics,Jinggangshan University |
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| Abstract: | The geometric structures and electronic properties of CaSin (n=1-10) were studied by using the B3LYP method of the density functional theory (DFT) at the 6-311G +(d, p) level. And the lowest energy structures of the CaSin (n=1-10) clusters under various sizes were obtained. The results show that the lowest energy structures of the silicon clusters doped with one Ca atom can exist stably, and n =2, 5 and 9 are magic numbers. |
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| Keywords: | density functional theory (B3LYP) CaSin cluster geometric structure electronic properties |
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