Nin(n≤8)团簇的结构(英文)  

Structure of Small Ni_n(n≤8) Clusters

作　　者：阎世英[1] 江海[1] 

机构地区：[1]青岛大学物理科学学院,青岛266071

出　　处：《计算物理》2012年第4期611-619,共9页Chinese Journal of Computational Physics

基　　金：Project supported by higher school science and technology projects of Shandong province,China(Grant No.J10LA02)

摘　　要：用高斯程序的B3LYP交换相关函数和全电子基组DGDZVP、TZVP优化Nin、Ni+n和Ni-n(n=2～8),得到这些体系的基态几何构型、离化能、电子亲和能及键能.结果表明:Ni2,Ni3,Ni4,Ni5和Ni6团簇的基态分别是5,7,9,11和13重态.表明:Ni2,Ni3,Ni4,Ni5和Ni6团簇中分别有4,6,8,10和12个平行自旋的电子,在每一个Nin团簇中非耦合的电子最多,这些电子占据不同的轨道,导致每一个Nin团簇的能量最小,说明在这些Nin团簇中电子平行的效应大于电子耦合的效应,这显然与d电子的离域效应有关,称为自旋极化效应,符合宏特规则.Nin、Ni+n和Ni-(n=2～8)体系的磁矩分别是Ni具有8μ(n=6～8),Ni+具有9μ(n=6～8),Ni-具有7μ(n=4～8).Density functional theory B3LYP are performed in study on structure of Nin, Ni,（ and Nin （ n = 2 - 8）. DGDZVP all-electron basis sets and TZVP all-electron basis sets are employed. Equilibrium geometries, ionization potentials, electron affinities and binding energies are obtained. It shows that the ground state of Ni2, Ni3, Ni4, Ni~ and Ni6 cluster are 5-,7-,9-, 11-, and 13-multiple state, respectively, which indicates spin polarization effect in Ni （n 〈~ 8 ） clusters is important. That is, there are 4,6,8,10, and 12 parallel spin electrons in Ni2, Ni3, Ni4, Ni5 and Ni6 cluster, respectively. Number of non-conjugated electrons in ground state cluster is the greatest. These electrons occupy different spacious orbitals so that energy of Ni （n ~〈 8） cluster is minimized. It can be concluded that effect of parallel spin in Ni （n 8） clusters is greater than effects of conjugated clusters, which is obviously related to electron d delocalization. This is spin polarization effect of Nin （ n~〈 8） clusters, which is a result of the Hund＇ s rule. Moreover, we find that spin magnetic moments of Ni,,（n=6-8） are 8 txB, those ofNin ^（n=6-8） are9 P＇B and those of Ni （n=4-10） are7 IXB.

关 键 词：Nin 团簇 基态 自旋极化 

分 类 号：O642[理学—物理化学]