Fe_n,Co_n和Ni_n(n=2～4)分子团簇的自旋极化效应  

Spin Polarization Effect of Fe_n,Co_n and Ni_n(n=2～4) Clusters

作　　者：江海[1] 阎世英[1] 周旭波[1] 

机构地区：[1]青岛大学物理科学学院,山东青岛266071

出　　处：《青岛大学学报（自然科学版）》2010年第1期50-53,共4页Journal of Qingdao University(Natural Science Edition)

摘　　要：采用密度泛函理论中的交换关联函数B3P86，对Fen，Con和Nin（n=2～4）分子团簇进行了几何结构的优化。对于每一个分子体系，为了能找到具有最低能量的结构，分别考虑多种同分异构体和不同的多重度，最终得到它们的基态结构、键长和键能。结果表明：Fen，Con和Nin（n=2～4）分子的最低能量随着多重性的增加而降低，这种电子自旋的非平衡性显示出自旋极化效应。Density functional theory calculations with the exchange-correlation functional of B3P86 have been performed on the structure of Fen, Con, and Nin（n=2-4）. For every system, many low-lying states and different multiplicities were studied in order to find the lowest energy structures. Equilibrium geometries, bond lengths and binding energies are cousidered. The results showed that the Fen, Con, and Ni,, （n=2-4） clusters＇ energies will decrease when multiplicity increase. This sort of non-equilibrium for electron spin present spin-polarization effect.

关 键 词：FEN CON Nin 自旋极化 密度泛函理论 

分 类 号：O561.4[理学—原子与分子物理]