密度泛函理论研究M_nP_m^-团簇的结构和电子性质  

Application of density functional theory in structural and electronic properties of M_nP_m^- clusters

作　　者：张文庆[1] 崔小敏[1] 韦俊红[1] 

机构地区：[1]河南科技学院,河南新乡453003

出　　处：《河南科技学院学报》2009年第3期39-41,共3页Journal of Henan Institute of Science and Technology(Natural Science Edition)

摘　　要：利用密度泛函理论对MnPm-(M=Al,Ga,and In,2≤n+m≤3)团簇的几何结构和电子性质及稳定性进行了研究.结果表明,三原子的MnPm-团簇是单重态,而MP-则是二重态.富P的MP2-和富M的M2P-团簇的最低能量结构都是具有C2V对称性的等腰三角形,前者是锐角三角形,P-P键具有很大的强度;而后者则是钝角三角形,不存在M-M间的键合.在三原子磷化物阴离子团簇中,MP2-团簇比M2P-团簇稳定,而后者中M-P键的强度比前者强.M2P-比MP2-和MP-团簇的垂直电离能(VDE)和HOMO-LUMO能隙都高,MnPm-阴离子团簇的垂直电离能与实验值是一致的.The structural, electronic properties, and stability of MnPm^- （M=Al, Ga, and In,2 ≤n＋m≤ 3） clusters have been investigated by density-functional theory. The results indicate that triatomic MnPm^-, prefer singlet spin states, whereas doublets are predicted for the MP^- cluster. The lowest energy structures of phosphorus-excess MP2^- and metal-excess M2P^-clusters are isoceles triangles with C2v symmetry. The former is an acute triangle and presents a strong P-P covalent bond; The latter is an obtuse triangle and doesn＇t exsit a metal-metal bond. In the triatomic anionic clusters, M2P^- clusters are more stable than M2P^- clusters, whereas the M-P bond in the latter is stronger than that in the former. The vertical detachment energies （VDEs） and the HOMO-LUMO gaps of M2P^- clusters are higher than ones of MP2^- and MP^- clusters, and The VDEs of MnPm^-, clusters are in good agreement with the corresponding exprimental data.

关 键 词：团簇 密度泛函理论 几何结构 电子性质 稳定性 

分 类 号：O561.1[理学—原子与分子物理]