Density functional theory study on the structures and properties of (Ca3N2)n (n = 1-4) clusters

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	Density functional theory study on the structures and properties of (Ca3N2)n (n = 1-4) clusters
	Chen, Yu-Hong ; Kang, Long ; Zhang, Cai-Rong ; Luo, Yong-Chun ; Yuan, Li-Hua ; Li, Yan-Long
刊名	Wuli Xuebao/Acta Physica Sinica
	2008-10-01
卷号	57 期号:10 页码:6265-6270
ISSN号	10003290
英文摘要	Possible geometrical structures and relative stabilities of (Ca3N2)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 (Ca3N2)n (n = 1-4) clusters, the electronic structures, vibrational properties, bond properties, relative stabilities are analyzed. The following tendencies are revealed by the calculated results: the coordination number of N are usually 3-5. The bond lengths are about 0.231-0.251 nm for Ca-N and 0.295-0.358 nm for Ca-Ca. The population analysis suggests the average natural charges of N atoms are about -1.553e - -2.241e and those of Ca atoms about 1.035e-1.445e, the bonds between Ca and N are strongly ionic. The dynamic stability of Ca3N2 and (Ca3N2)3 clusters are higher than that of other clusters.
语种	中文
出版者	Science Press, Beijing, 100085, China
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/151544]
专题	兰州理工大学
作者单位	1.Department of Physics, Lanzhou University of Technology, Lanzhou 730050, China; 2.State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, China
推荐引用方式 GB/T 7714	Chen, Yu-Hong,Kang, Long,Zhang, Cai-Rong,et al. Density functional theory study on the structures and properties of (Ca3N2)n (n = 1-4) clusters[J]. Wuli Xuebao/Acta Physica Sinica,2008,57(10):6265-6270.
APA	Chen, Yu-Hong,Kang, Long,Zhang, Cai-Rong,Luo, Yong-Chun,Yuan, Li-Hua,&Li, Yan-Long.(2008).Density functional theory study on the structures and properties of (Ca3N2)n (n = 1-4) clusters.Wuli Xuebao/Acta Physica Sinica,57(10),6265-6270.
MLA	Chen, Yu-Hong,et al."Density functional theory study on the structures and properties of (Ca3N2)n (n = 1-4) clusters".Wuli Xuebao/Acta Physica Sinica 57.10(2008):6265-6270.