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

	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
	2008-10-01
发表期刊	Wuli Xuebao/Acta Physica Sinica
ISSN	10003290
卷号	57 期号:10 页码:6265-6270
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.
收录类别	EI
语种	中文
出版者	Science Press, Beijing, 100085, China
EI入藏号	20084611702667
文献类型	期刊论文
条目标识符	https://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.