%0 Journal Article
%T Density functional theory study on the structure and properties of (HMgN3)n(n=1-5) clusters<br>（HMgN3）n（n=1—5）团簇结构与性质的密度泛函理论研究
%A Zhang Zhi-Long
%A Chen Yu-Hong
%A Ren Bao-Xing
%A Zhang Cai-Rong
%A Du Rui
%A Wang Wei-Chao
%A <br>张致龙
%A 陈玉红
%A 任宝兴
%A 张材荣
%A 杜瑞
%A 王伟超
%J 物理学报
%D 2011
%I 
%X We optimize the possible geometrical cluster structures and predicte relative stability of (HMgN3)n(n=1-5) by using the hybrid density functional theory (B3LYP) with 6-311G* basis sets. And the most stable isomers of (HMgN3)n(n=1-5) clusters, the bond properties, charge distributions, vibrational properties, and stability are analyzed theoretically. The calculated results show that the most stable HMgN3 has a linear structure, the (HMgN)n(n=2,5) clusters have the most stable structures in which an N atom in a sub-system and metal atom in another sub-system constitute an Mg-N-Mg structure. And the most stable structures of (HMgN3)n(n=3,4) clusters are the chain structures in which the nitrogen cardinal extremity position N atom and the Mg atom form a ring structure; the metal Mg atoms in the most stable structure show charge positivity, and H atom show charge negativity. The middle N atoms of azido show charge positivity, the N atoms on both sides of azido show charge negativity; what's more, the N atoms influenced by Mg atoms directly show a more charge negativity. Mg-N bond and Mg-H bond are the typical ionic bond; the bond between N atoms in azido is the covalent bond. The infrared spectra of the most optimized (HMgN3)n(n=1-5) clusters have three vibrational sections, the strongest vibrational peak lies in 2258-2347 cm-1, and the vibrational mode is anti-symmetric stretching vibration of N-N bonds in azido. Analysis of stability shows that (HMgN3)3 clusters are more stable than other clusters.
%K (HMgN3)n(n=1-5) clusters
%K azido
%K density functional theory
%K structure and properties<br>(HMgN3)n(n=1—5)团簇
%K 叠氮基
%K 密度泛函理论
%K 结构与性质
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=AE5F2209B3AD91E8DB1CD833779FA5A6&yid=9377ED8094509821&vid=BFE7933E5EEA150D&iid=59906B3B2830C2C5&sid=F4CCC1AE50A6CB20&eid=F4CCC1AE50A6CB20&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=24