| 密度泛函理论研究BeSin(n=1-12)团簇的结构、稳定性与电子性质 |
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| 引用本文： | 张帅,仲志国,包代小,李根全,卢成. 密度泛函理论研究BeSin(n=1-12)团簇的结构、稳定性与电子性质[J]. 计算物理, 2013, 30(5): 766-774 |
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| 作者姓名： | 张帅 仲志国 包代小 李根全 卢成 |
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| 作者单位： | 1. 南阳师范学院物理与电子工程学院, 南阳 473061;2. 南阳师范学院分析测试中心, 南阳 473061 |
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| 基金项目： | 河南省自然科学基金(2011B140015,2010B140012);河南省高等学校青年骨干教师资助计划(2012GGJS-152)资助项目 |
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| 摘 要： | 运用密度泛函理论(DFT),考虑多种初始构型下的自旋多重态,在B3LYP/6-311G基组水平上研究BeSin(n=1-12)团簇的平衡几何结构、电子性质、振动光谱与极化率.结果表明:BeSin团簇在基态附近有许多能量非常接近的同分异构体,且BeSin团簇的基态结构绝大多数为立体结构.n=1时,体系的基态为自旋三重态,n≥2时,则为单重态.铍原子的掺入使得主团簇的电子性质发生了明显的变化,掺杂使得体系的化学稳定性降低.BeSi3,BeSi5,BeSi7与BeSi9是幻数结构.团簇中原子间的成键相互作用随n的增大而增强.
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| 关 键 词： | BeSin团簇 几何结构 密度泛函理论 电子性质 振动光谱 |
| 收稿时间： | 2012-11-08 |
| 修稿时间： | 2013-03-20 |
Density Functional Theory Study of Geometry,Stability and Electronic Properties of BeSin(n=1-12) Clusters |
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| ZHANG Shuai,ZHONG Zhiguo,BAO Daixiao,LI Genquan,LU Cheng. Density Functional Theory Study of Geometry,Stability and Electronic Properties of BeSin(n=1-12) Clusters[J]. Chinese Journal of Computational Physics, 2013, 30(5): 766-774 |
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| Authors: | ZHANG Shuai ZHONG Zhiguo BAO Daixiao LI Genquan LU Cheng |
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| Affiliation: | 1. Physics and Electronic Engineering College, Nanyang Normal University, Nanyang 473061, China;2. Analytical and Testing Center, Nanyang Normal University, Nanyang 473061, China |
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| Abstract: | Geometrical structures, stability, electronic properties, vibrational spectrum and polarizations of BeSin(n=1-12) clusters are investigated with density functional theory (DFT) at B3LYP/6-311G level. It indicates that there are many isomers with extremely close energies near the ground state. The most stable structures of BeSin clusters favor three-dimensional structures as n≥4. At n=1 spin multiplicity of the ground state structure of BeSin cluster is triplet while it is singlet as n≥2. Electronic properties of host clusters change obviously due to encapsulation of Be atom. Doping of Be atom reduce chemical stability of pure Si clusters, n=3, 5, 7 and 9 are magic numbers. |
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| Keywords: | BeSin clusters geometrical structures DFT electronic properties vibrational spectrum |
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