| 密度泛函理论对PbnS(n=1-13)团簇结构和电子性质的研究 |
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| 引用本文： | 伍良福,赵冬秋,黄晓伟,李蕴才,杜祖亮. 密度泛函理论对PbnS(n=1-13)团簇结构和电子性质的研究[J]. 原子与分子物理学报, 2009, 26(4) |
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| 作者姓名： | 伍良福 赵冬秋 黄晓伟 李蕴才 杜祖亮 |
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| 作者单位： | 河南大学特种功能材料教育部重点实验室,河南大学特种功能材料教育部重点实验室,河南大学特种功能材料教育部重点实验室,河南大学特种功能材料教育部重点实验室,河南大学特种功能材料教育部重点实验室 |
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| 摘 要： | 利用密度泛函理论中的广义梯度近似(GGA)对PbnS(n=1-13)团簇进行几何结构优化，并对能量和频率进行计算，得到了PbnS(n=1-13)团簇的基态结构和稳定结构。计算结果表明：PbnS团簇的平均结合能比Pbn团簇的平均结合能要大，且n=4和10为PbnS团簇的幻数。在PbnS团簇中，电荷都是从Pb原子向S原子转移且以共价键和离子键共存。
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| 关 键 词： | PbnS团簇；基态结构；电子性质 |
Density functional theory study on the structure and electronic properties of PbnS(n=1-13) clusters |
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| wuliangfu,zhaodongqiu,huangxiaowei,liyuncai and duzuliang. Density functional theory study on the structure and electronic properties of PbnS(n=1-13) clusters[J]. Journal of Atomic and Molecular Physics, 2009, 26(4) |
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| Authors: | wuliangfu zhaodongqiu huangxiaowei liyuncai duzuliang |
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| Affiliation: | Key Lab for Special Functional Materials of Ministry of Education, Henan University,Key Lab for Special Functional Materials of Ministry of Education, Henan University,Key Lab for Special Functional Materials of Ministry of Education, Henan University,Key Lab for Special Functional Materials of Ministry of Education,Key Lab for Special Functional Materials of Ministry of Education, Henan University |
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| Abstract: | Geometric structures of PbnS(n=1-13) clusters are optimized using the generalized gradient approximation(GGA) density functional theory, The energy and frequency are calculated, the ground state structures and equilibrium structures of PbnS (n=1-13)clusters are obtained. The calculated results show that the average binding energy of PbnS clusters is higher than that of Pbn clusters, and 4 and 10 are the magic numbers of PbnS clusters. Charge transfers from the Pb atom to the S atom and co-existence of ionic and covalent bonding in PbnS clusters. |
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| Keywords: | PbnS clusters the ground state structures electronic properties |
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