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中国物理学会期刊

利用密度泛函理论研究BnNi(n≤5)小团簇的结构和磁性

CSTR: 32037.14.aps.56.4484

Structures and magnetism of small BnNi(n≤5) clusters

CSTR: 32037.14.aps.56.4484
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  • 基于第一性原理,用密度泛函理论中的广义梯度近似方法,获得了BnNi(n≤5)小团簇在不同自旋多重度下的几何构型,确定了最低能量结构,并计算了相应的频率、平均结合能和磁性. 结果表明:BnNi(n≤5)小团簇最低能量结构的自旋多重度分别为2,1,2,1,2;Ni掺入B团簇后增大了其结合能;Ni原子磁矩和团簇总磁矩随团簇尺寸增大而呈现振荡趋势.

     

    We report the results of calculations which were performed to investigate the equilibrium structures and electronic and magnetic properties of small BnNi(n≤5) clusters within the framework of density functional theory. We obtained the structures of BnNi(n≤5) clusters at different spin multiplicities and determined the lowest-energy structures of BnNi(n≤5) clusters. The results show that the spin multiplicities of the lowest-energy clusters are 2, 1, 2, 1 and 2, respectively. We also studied the magnetic properties of the lowest-energy clusters systematically and found that both the magnetic moment of Ni atom and the total magnetic moment of clusters oscillate with increasing size.

     

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