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, Yuhong1,2 ; Wang, Weichao 1,2; Du, Rui 2; Zhang, Zhilong 2; Zhang, Cairong1,2
	2011-09-01
发表期刊	Jisuan Wuli/Chinese Journal of Computational Physics
ISSN	1001246X
卷号	28 期号:5 页码:773-779
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.
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
收录类别	EI
语种	中文
出版者	Editorial Board of Chinese Journal of Computational
EI入藏号	20114514504363
EI主题词	Density functional theory
EI分类号	408 Structural Design - 804 Chemical Products Generally - 804.1 Organic Compounds - 931.3 Atomic and Molecular Physics - 933.1.1 Crystal Lattice - 951 Materials Science
来源库	Compendex
分类代码	408 Structural Design - 804 Chemical Products Generally - 804.1 Organic Compounds - 931.3 Atomic and Molecular Physics - 933.1.1 Crystal Lattice - 951 Materials Science
文献类型	期刊论文
条目标识符	https://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
第一作者单位	省部共建有色金属先进加工与再利用国家重点实验室; 兰州理工大学
第一作者的第一单位	省部共建有色金属先进加工与再利用国家重点实验室
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.