原子簇CoMn2B2的电子流动方向及磁性

利用密度泛函理论（DFT）方法,在B3LYP/Lan12dz水平下,对原子簇CoMn2B2的14种可能构型分别在二、四重态下进行全参数优化计算和频率验证,获得了6种二重态稳定构型,6种四重态稳定构型;分别对这些稳定构型的能量、电荷分布、不同构型磁矩的情况进行研究分析。结果表明：原子簇CoMn2B2所有构型中1（4）最稳定。原子簇CoMn2B2中各原子所带电荷受多重态的影响较小,Mn原子带负电,Co原子和B原子带正电。Mn原子的外层轨道布居数变化较大。Mn原子和Co原子的磁矩主要受原子簇的多重度的影响较大。

Flow direction and magnetism of electrons in cluster Co2MnB2

More than fourteen different configurations of cluster CoMn2B2 with doublet and quadruplet multiple states are calculated under the B3LYP/Lan12dz level by using the Density Functional Theory（DFT）method.After the frequencies of each configuration are verificated,six stable configurations with doublet multiple states and six stable configuration with quadruplet multiple states are obtained. The energy,the electronic properties and magnetic properties of these stable configurations are analyzed respectively. The results show that the configuration 1（4） is the most stable structure of cluster CoMn2B2. Different multiple states have no effect on the electronic translation. The atom Mn gets the electrons while the atom Co and B lost the electrons.The variation of outer Milliken orbital populations of atom Mn is large. The average magnetic moment of atom Mn and Co is influenced by the multiple states of cluster CoMn2B2.