| Li2Bn(n=1—10)团簇的几何结构和电子性质 |
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| 引用本文： | 阮 文,罗文浪,谢安东,余晓光,伍冬兰.Li2Bn(n=1—10)团簇的几何结构和电子性质[J].原子与分子物理学报,2012,29(6):423-429. |
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| 作者姓名： | 阮 文 罗文浪 谢安东 余晓光 伍冬兰 |
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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： | 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Li2Bn(n=1-10)团簇的几何结构及电子性质.同时,讨论了团簇的平均结合能、能级间隙、二阶能量差分和极化率.研究表明: Li2Bn(n=1-10)团簇基态大多为立体构型. 能级间隙和二阶能量差分结果表明Li2B8是幻数团簇.对平均线性极化率和极化率的各向异性不变量研究表明,基态Li2Bn团簇的电子结构随B原子的增加虽然趋于紧凑,但尚未形成特定的堆积方式.
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| 关 键 词： | Li2Bn(n=1-10)团簇，密度泛函理论，几何结构，电子性质 |
| 收稿时间： | 5/5/2011 12:21:54 AM |
Geometric Structure and Electronic Characteristics of Li2Bn (n=1-10) Clusters |
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| Institution: | College of math and physics,Jinggangshan University |
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| Abstract: | The geometric configurations, electronic structures, vibrational frequencies, and average binding energies of Li2Bn (n=1-10) clusters were studied using the B3LYP DFT method at 6-311+G(d) level. The stabilities of the ground states of Li2Bn (n=1-10) clusters were analysized by means of energy gaps, and secondary energy differences of the ground state structures. And the polarizations were studied. |
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| Keywords: | Li2Bn (n=1-10) clusters DFT Geometric structure Electronic characteristics |
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