Pt_nN^(0,±)(n=1～5)团簇结构与稳定性的理论研究  

Theory study of geometry structures and stable properties of Pt_nN^(0,±)(n=1～5)clusters

作　　者：张秀荣[1] 唐会帅[2] 杨星[2] 吴礼清[2] 

机构地区：[1]江苏科技大学高等教育研究所,江苏镇江212003 [2]江苏科技大学材料科学与工程学院,江苏镇江212003

出　　处：《江苏科技大学学报（自然科学版）》2011年第1期97-102,共6页Journal of Jiangsu University of Science and Technology:Natural Science Edition

基　　金：江苏省普通高校研究生科研创新计划基金资助项目(CX09S_002Z)

摘　　要：采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在LANL2DZ赝势基组水平上对PtnN0,±(n=1～5)团簇进行了几何结构优化,得到了基态构型,并对基态构型的稳定性和能隙进行了理论分析.结果表明:对于PtnN0,±(n=1～5)团簇,从平均结合能角度看,中性和阳离子团簇随着原子个数的增多,平均结合能呈现依次增长的趋势,表明热力学稳定性越来越好.对于阴离子团簇,Pt2N-和Pt3N-平均结合能最大,表明热力学稳定性最好.从能隙角度看,PtN的化学活性最强,PtN-的化学稳定性最强.The possible geometrical configurations of PtnN0,±（n=1~5） clusters are optimized by using the density functional theory（B3LYP） at the LANL2DZ level.For the ground state structures of PtnN0,±（n=1~5） clusters,the stable and energy gap are analyzed.The calculated results show that for the neuter and cationic clusters,the average binding energies of the PtnN0,±（n=1-5）clusters gradually grow with the increase of atoms number,which means thermodynamics stability is good.For the anion clusters,the average binding energies of the Pt2N-and Pt3N-are the maximum,which means thermodynamics stability is the best.For the energy gap,the chemical activity of PtN cluster is strong,and the chemical stability of PtN-cluster is strong.

关 键 词：PtnN0 ±(n=1~5)团簇 结构与稳定性 密度泛函理论 

分 类 号：O641[理学—物理化学]