物理学报2011，Vol.60Issue(12)：172-180,9.
（HMgN3）n（n=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 （HMgN3）n（n=1-5） clusters
摘要
Abstract
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.关键词
（HMgN3）n（n=1—5）团簇/叠氮基/密度泛函理论/结构与性质Key words
（HMgN3）n（n=1—5） clusters/azido/density functional theory/structure and properties分类
化学化工引用本文复制引用
张致龙,陈玉红,任宝兴,张材荣,杜瑞,王伟超..（HMgN3）n（n=1—5）团簇结构与性质的密度泛函理论研究[J].物理学报,2011,60(12):172-180,9.基金项目
国家自然科学基金 （）
甘肃省自然科学基金 （）
兰州理工大学博士基金（批准号：BS10200901）资助的课题 （）
