Mg4B10团簇笼状结构的密度泛函理论研究
ensity Functional Theory Study on The cage Structure of Mg4B10 Clusters
用密度泛函理论（DFT）中的杂化密度泛函B3LYP方法，在6-31G*水平上对Mg4B10团簇的笼状结构进行了几何结构优化，并在同一水平上计算了其电子结构、振动特性及极化率和超极化率。计算结果表明：优化后的Mg4B10团簇为笼状结构；最强的IR和Raman谱峰分别位于200.23cm-1，1008.20cm-1。用自然键轨道（NBO）方法分析了成键性质，Mg原子的价电子布局数为0.75e，B原子的价电子布局数在3.26-3.50e之间；Mg4B10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。
he hybrid density functional B3LYP has been used with basis set 6-31G* to study on the equilibrium geometry, electronic structure, vibrational properties, polarizability and hyperpolarizability of cage structure of Mg4B10 cluster. The optimized structure is cage structure. The primary IR and Raman vibration located at 200.23 cm-1, 1008.20cm-1 respectively. The bond properties of the cluster was analyzed by using natural bond orbital method (NBO), Natural Population of Valence of Mg atom is 0.75e and of B atom is 3.26-3.50e; sp hybridized orbit make chiefly bond of B atom in Mg4B10 cluster and S orbit make bond of Mg atom in it.
陈玉红、康龙、张材荣、罗永春
物理学化学
Mg4B10团簇，密度泛函理论，结构与性质
Mg4B10 Clusters Density functional theory Structure and Properties.
陈玉红,康龙,张材荣,罗永春.Mg4B10团簇笼状结构的密度泛函理论研究[EB/OL].(2006-04-12)[2025-08-18].http://www.paper.edu.cn/releasepaper/content/200604-175.点此复制
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