| 笼状团簇Mg12B24结构与性质的密度泛函理论研究 |
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| 引用本文： | 陈思博,刘兴刚,张梅玲.笼状团簇Mg12B24结构与性质的密度泛函理论研究[J].原子与分子物理学报,2022,39(1):012001-60. |
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| 作者姓名： | 陈思博 刘兴刚 张梅玲 |
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| 作者单位： | 东北大学,东北大学,兰州理工大学 |
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| 摘 要： | 运用杂化密度泛函B3LYP方法,在6-31G*水平上优化得到了一种Mg12B24团簇的笼状稳定结构,其IR最强吸收峰位于205.23 cm-1,Raman谱的最强峰位于242.63 cm-1. Mg12B24团簇笼状结构中B原子主要是sp杂化轨道参与成键,Mg原子主要是s轨道参与成键.团簇中B原子层堆积了大量的电子,表明MgB2的超导作用主要发生在B原子层;B原子层电子存在较强的离域性,也为超导电性提供了条件;Mg原子起了提供电子的作用.
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| 关 键 词： | Mg12B24团簇 密度泛函理论 结构与性质 |
| 收稿时间： | 2021/1/14 0:00:00 |
| 修稿时间： | 2021/2/4 0:00:00 |
Density functional theory study on the cage structure and properties of Mg12B24 cluster |
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| Chen Si-Bo,Liu Xing-Gang and Zhang Mei-Ling.Density functional theory study on the cage structure and properties of Mg12B24 cluster[J].Journal of Atomic and Molecular Physics,2022,39(1):012001-60. |
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| Authors: | Chen Si-Bo Liu Xing-Gang and Zhang Mei-Ling |
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| Institution: | Northeastern University,Northeastern University and Lanzhou University of Technology |
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| Abstract: | The hybrid density functional B3LYP with basis set 6-31G* has been used to optimize the cage structure of Mg12B14 cluster. The IR strongest absorption peak locates at 205.23 cm-1 and the strongest peak of Raman spectrum at 242.63cm-1. sp hybridized orbitals make chiefly bond of B atom in Mg12B24 cluster and s orbital makes bond of Mg atom in it. The superconducting action of MgB2 mainly occurs in the B atomic layer because a large number of electrons are deposited in it. The electrons in B atomic layer are highly delocalized and provide conditions for superconductivity. Mg atoms provide electrons in it. |
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| Keywords: | Mg12B24 Cluster Density functional theory Structure and Properties |
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