Density Functional Theory Study on the Structure and Properties of Alkaline-earth Metal Azides (CaN6)(n) (n=1 similar to 5) Clusters

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	Density Functional Theory Study on the Structure and Properties of Alkaline-earth Metal Azides (CaN6)(n) (n=1 similar to 5) Clusters
	Chen Yuhong 1,2; Ren Baoxing 2; Cao Yijie 2
刊名	ACTA CHIMICA SINICA
	2010-09-28
卷号	68 期号:18 页码:1793-1801
关键词	(CaN6)(n) (n=1 similar to 5) clusters azido density functional theory structure and property
ISSN号	0567-7351
英文摘要	Possible geometrical structures and relative stability of alkaline-earth metal azides (CaN6)(n) (n=1 similar to 5) clusters are studied by using the hybrid density functional theory (B3LYP) with 6-311G* basis sets. For the most stable isomers of (CaN6)(n) (n=1 similar to 5) clusters, the bond properties, charge distributions, vibrational properties, and stability are analyzed. The calculated results show that azido in azides has linear structure, the most optimized CaN6 has linear structure, and the most optimized (CaN6)(n) (n=2 similar to 5) clusters have chain structure of perpendicularity of approximate diamond composed by two azido with two Ca atoms. The middle N atoms of azido show positive, the N atoms at both ends of azido show negative, and the N atoms effected with Ca atoms directly show more negative. There is strong ionic bond between the Ca and N atoms. The IR spectra of the most optimized (CaN6)(n) (n=1 similar to 5) clusters have four vibrational sections, the whole strongest vibrational peak lies in 2195 similar to 2280 cm(-1), and the vibrational mode is anti-symmetric stretching vibration of N-N bonds in azido. Stability analysis show that (CaN6)(3) and (CaN6)(5) clusters are more stable than other clusters.
WOS研究方向	Chemistry
语种	中文
出版者	SCIENCE PRESS
WOS记录号	WOS:000283483200003
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/35200]
专题	理学院材料科学与工程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
通讯作者	Chen Yuhong
作者单位	1.Lanzhou Univ Technol, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Chen Yuhong,Ren Baoxing,Cao Yijie. Density Functional Theory Study on the Structure and Properties of Alkaline-earth Metal Azides (CaN6)(n) (n=1 similar to 5) Clusters[J]. ACTA CHIMICA SINICA,2010,68(18):1793-1801.
APA	Chen Yuhong,Ren Baoxing,&Cao Yijie.(2010).Density Functional Theory Study on the Structure and Properties of Alkaline-earth Metal Azides (CaN6)(n) (n=1 similar to 5) Clusters.ACTA CHIMICA SINICA,68(18),1793-1801.
MLA	Chen Yuhong,et al."Density Functional Theory Study on the Structure and Properties of Alkaline-earth Metal Azides (CaN6)(n) (n=1 similar to 5) Clusters".ACTA CHIMICA SINICA 68.18(2010):1793-1801.