团簇Ni3B2多重态热力学稳定性和磁学性质

Thermodynamic Stability and Magnetic Properties of Cluster Ni3B2 in Multiple State

为了探究团簇Ni3B2的热力学稳定性和磁学性质,基于密度泛函理论对多重态构型进行了优化运算,结果得到7种稳定存在的构型,其中三重态四种,五重态三种;通过对比优化构型的热力学参数及电子自旋情况得知:稳定性顺序依次为1(5)>1(3)>2(5)>2(3)>3(3)>4(3)>3(5);并且向上自旋电子自旋轨道密度的分立降低了构型的稳定性;通过对电子自旋情况的进一步研究讨论得知:团簇Ni3B2的磁性主要由3d轨道贡献;此外,三重态的构型中存在Ni—B间分子轨道的解离,解离出的向上自旋电子分布在Ni原子周围,向下自旋电子分布在B原子周围。

In order to investigate the thermodynamic stability and magnetic properties of Ni3B2cluster,the multiple state configurations are optimized based on the density functional theory.The obtained results were 7kinds of stable existing configurations including four triplet states and three pentalet states.By comparing the thermodynamic values of optimized configurations and electron spin,we know that the stability order is 1(5)>1(3)>2(5)>2(3)>3(3)>4(3)>3(5),and the separation of upward spin electron spin orbital density reduces the stability of configuration.Through further research on the electron spin,it was found that the magnetism of Ni3B2cluster is mainly contributed by 3dorbital.In addition,the dissociation of the Ni—B molecule orbits is present in the triple-state configurations,the upward spin electrons are distributed around Ni atoms,and the down spin electrons are distributed around B atoms.