Structure and property of (K3N)n(n=1, , 5) clusters: a density functional study

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	Structure and property of (K3N)n(n=1, , 5) clusters: a density functional study
	Chen, Yuhong 1,2; Wang, Weichao 1,2; Du, Rui 2; Zhang, Zhilong 2; Zhang, Cairong 1,2
刊名	Jisuan Wuli/Chinese Journal of Computational Physics
	2011-09-01
卷号	28 期号:5 页码:773-779
关键词	Alkali metal compounds Atoms Crystal structure Isomers Refractory metal compounds Structural properties Coordination number Density-functional study Geometrical structure Hybrid density functional theory Relative stabilities Structure and properties Three-dimensional structure Vibrational properties
ISSN号	1001246X
英文摘要	Possible geometrical structures and relative stability of alkali metal nitride compound (K3N)n(n=1, , 5) clusters are studied with a hybrid density functional theory(B3LYP) with 6-311G * basis sets. Bond property, charge distribution, vibrational property and stabilities of the stablest isomers of (K3N)n(n=1, , 5) clusters are analyzed. It shows that the stablest isomers of (K3N)n(n=1, , 5) clusters are changing gradually from planar structure to three-dimensional structure. (K3N)4 and (K3N)5 are layered structure similar to crystal. Coordination numbers of N atoms are usually 5 or 6. Natural charges of N atom and K atom are about -1.608 e and+0.550 e, respectively. A strong ionic bond exists between K atom and N atom. Dynamic stability of (K3N)4 cluster is higher than that of other clusters.
语种	中文
出版者	Editorial Board of Chinese Journal of Computational
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/111205]
专题	理学院省部共建有色金属先进加工与再利用国家重点实验室
作者单位	1.State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, China; 2.School of Science, Lanzhou University of Technology, Lanzhou 730050, China
推荐引用方式 GB/T 7714	Chen, Yuhong,Wang, Weichao,Du, Rui,et al. Structure and property of (K3N)n(n=1, , 5) clusters: a density functional study[J]. Jisuan Wuli/Chinese Journal of Computational Physics,2011,28(5):773-779.
APA	Chen, Yuhong,Wang, Weichao,Du, Rui,Zhang, Zhilong,&Zhang, Cairong.(2011).Structure and property of (K3N)n(n=1, , 5) clusters: a density functional study.Jisuan Wuli/Chinese Journal of Computational Physics,28(5),773-779.
MLA	Chen, Yuhong,et al."Structure and property of (K3N)n(n=1, , 5) clusters: a density functional study".Jisuan Wuli/Chinese Journal of Computational Physics 28.5(2011):773-779.