原子与分子物理学报2011，Vol.28Issue(5)：866-874,9.DOI:10.3969/j.issn.1000-0364.2011.05.014
(KN3)n(7n=1～5)团簇结构与性质的密度泛函理论研究
Density functional theory study on the structure and properties of (KN3)n(n=1 ～ 5)clusters
摘要
Abstract
Possible geometrical structures and relative stability of (KN3)n(n=l~5) clusters are studied by using the hybrid density functional theory (B3LYP) with 6-311G* basis sets. For the stablest iso-mers of (KNs),(n=l~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 KN3 has linear structure* the most optimized (KN3),(n=2~3) have plane structure of ring structure, and the most optimized (KN3).(n=4~5) have the plane or space structures composed by the most optimized KN3 cluster. The bond lengths for the most of the optimized (KN3),(w=l~5) clusters are about 0.1156-0.1196 nm for N-N and 0. 2357~0. 2868 nm for N-K. The middle N atoms of azido show positive, the N atoms at both ends of azido show negative, and the N atoms effected with K atoms directly show more negative. There is a ionic bond between the K atoms and N atoms. The whole strongest vibrational peak of the IR spectra of the most optimized (KN3)n(w=l~5) clusters lies in 2180--2230 cm ', and the vibrational mode is anti-symmetric stretching vibration of N~N bonds in azido. Stability analysis shows that (KN3)3 cluster is more stable than other clusters.关键词
(KN3)n(n=1～5)团簇/叠氮基/密度泛函理论/稳定性/几何结构Key words
(KN3),(w=l-5) clusters, azido, density functional theory, stability, geometrical structures分类
化学化工引用本文复制引用
王伟超,陈玉红,杜瑞,张致龙,张材荣..(KN3)n(7n=1～5)团簇结构与性质的密度泛函理论研究[J].原子与分子物理学报,2011,28(5):866-874,9.基金项目
国家自然科学基金(10547007) （10547007）
甘肃省自然科学基金(1010RJZA042) （1010RJZA042）
兰州理工大学博士基金(BS10200901) （BS10200901）
