| KBn(n=1~10)团簇的结构和性质的密度泛函理论研究 |
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| 引用本文： | 阮文,余晓光,李小燕,谢安东,伍冬兰,罗文浪. KBn(n=1~10)团簇的结构和性质的密度泛函理论研究[J]. 原子与分子物理学报, 2013, 30(6): 741-748 |
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| 作者姓名： | 阮文 余晓光 李小燕 谢安东 伍冬兰 罗文浪 |
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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(批准号:10965002),省市自然科学基金 |
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| 摘 要： | 应用密度泛函理论(DFT) B3LYP方法在6-311+G(d)水平上计算并分析了KBn(n=1~10)团簇的几何结构及电子性质和极化率.通过研究团簇的平均结合能、能级间隙、二阶能量差分分析了团簇的稳定性规律，研究表明: KBn(n=1~10)团簇基态多数为立体构型，能级间隙和二阶能量差分结果表明KB3与KB9是幻数团簇.对团簇基态的极化率研究表明KBn团簇的电子结构随B原子的增加趋于紧凑,基本形成了一定的堆积方式.静态第一超极化率研究表明KB8与KB4两种平面构型的团簇具有较好的非线性光学性能.
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| 关 键 词： | KBn(n=1~10)团簇 几何结构 电子性质 非线性光学性质 |
| 收稿时间： | 2012-07-28 |
| 修稿时间： | 2012-08-22 |
Density Functional Study of the Geometric Structures and Properties of KBn(n=1~10) Clusters |
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| Ruan Wen. Density Functional Study of the Geometric Structures and Properties of KBn(n=1~10) Clusters[J]. Journal of Atomic and Molecular Physics, 2013, 30(6): 741-748 |
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| Authors: | Ruan Wen |
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| Affiliation: | College of math and physics,Jinggangshan University |
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| Abstract: | The geometric configurations, electronic structures, vibrational frequencies, average binding energies, and the polarizations of KBn(n=1~10) clusters were studied using the B3LYP (DFT) method at 6-311+G(d) level. The stabilities of the ground states of KBn(n=1~10) clusters were analyzed by means of energy gaps, and secondary energy differences of the ground state structures, which indicates that KB3 and KB9 are the magic number of KBn(n=1~10) clusters. The polarizations investigated indicates that KB8 and KB4 are provided with a considerably nonlinear optical (NLO) properties. |
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| Keywords: | KBn(n=1~10) clusters Geometric structure Electronic characteristics nonlinear optical (NLO) properties |
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