| (Mg3N2)n(n=1～4)团簇结构与性质的密度泛函研究 | |
| Density Functional Theory Study on the Structures and Properties of (Mg3N2)n(n=1～4) Clusters | |
| 摘要: 用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-31G*基组水平上对(Mg3N2)n(n=1～4)团簇各种可能的构型进行几何结构优化，预测了各团簇的最稳定结构。并对最稳定结构的振动特性、成键特性、电荷特性和稳定性等进行了理论分析。结果表明：(Mg3N2)n(n=1～4)团簇易形成笼状结构，其最稳定构型中N原子配位数以3、4较多见；团簇主要由Mg-N键组成，Mg-N键长为0.194～0.218 nm，Mg-Mg键长为0.262～0.298 nm；N原子的平均自然电荷为-2.06 e，Mg原子的平均自然电荷为+1.37 e；(Mg3N2)2团簇有相对较高的动力学稳定性。 | |
| 关键词: (Mg3N2)n(n=1～4)团簇 密度泛函理论 结构与性质 | |
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| Abstract: Possible geometrical structures and relative stabilities of (Mg3N2)n(n=1～4) clusters are studied by using the hybrid density functional theory(B3LYP) with 6-31G* basis sets. For the most stable isomers of (Mg3N2)n(n=1～4) clusters, the electronic structure, vibrational properties, bonds properties, relative stabilities are analyzed. The following tendencies shown in the calculated results: the Mg and N atoms bonded each other to form a cage structure of the most stable isomers for (Mg3N2)n(n=1～4) clusters; the coordination numbers of N atoms are usually 3 or 4; Mg-N bonds are favorable in energy and the bond lengths are about 0.194～0.218 nm for Mg-N and 0.262～0.298 nm for Mg-Mg; the population analysis suggests the average natural charge of N atoms is about -2.06 e and that of Mg atoms about +1.37 e; the dynamic stability of (Mg3N2)2 cluster is higher than that of other clusters. | |
| Keywords: (Mg3N2)n(n=1～4) clusters density functional theory structure and properties | |
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| 陈玉红,康 龙,张材荣,罗永春,武志敏,张梅玲.(Mg3N2)n(n=1～4)团簇结构与性质的密度泛函研究[J].无机化学学报,2008,24(7):1029-1034. | |
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