%0 Journal Article
%T Sc13团簇的稳定性和磁性研究<br>The study on the stability and magnetism of Sc13 cluster
%A 张文杰
%A 吴倩
%A 郝玉华
%A 孙厚谦
%J 原子与分子物理学报
%D 2017
%X 使用梯度修正的密度泛函理论,对Sc13团簇的稳定性和磁性进行了广泛的研究.与邻近钪团簇,或者与其它13-原子3d过渡金属团簇相比, Sc13团簇的基态结构二十面体具有最高对称性,结构和磁性均表现出高的稳定性.由于二十面体的高对称性, Sc13团簇的对称性分子轨道为晶体场分裂壳层9Ag(1), 10T1u(3), 8Hg(5), 10Ag(1), 6T2u(3),11T1u(3), 3Gg(4), 3Gu(4), and 9Hg(5). 20个价电子以类似于凝胶模型的1S21P61D10 2S2壳层填充前四组壳层,其余19个价电子依据洪德法则填充后五组壳层, 从而产生了19.0μB的磁矩.5个半填充的晶体场分裂壳层与离域价电子填充的1S21P61D10 2S2类壳层导致了稳定的高磁矩Sc13团簇.<br>A comprehensive investigation on the stability and magnetism of Sc13 cluster is performed using a gradient-corrected density functional theory method. The ground state structure Ih-icosahedron of Sc13 has the highest symmetry and exhibits high structure stability and magnetic state, compared with the neighbor scandium clusters and any other 3d-transition metal 13-atom clusters. Due to the high symmetry of an icosahedron, the symmetric molecular orbitals (MOs) of Sc13 is a sequence of crystal field splitting shells 9Ag(1), 10T1u(3), 8Hg(5), 10Ag(1), 6T2u(3), 11T1u(3), 3Gg(4), 3Gu(4), and 9Hg(5). The 20 valence electrons fill the first four group shells similar to the pattern of 1S21P61D10 2S2 of Jellium model. The remaining 19 valence electrons fill the latter five group shells in complete accordance with Hund’s rule, and breed a magnetic moment of 19.0μB. Five half filled crystal field splitting shells along with filled 1S21P61D10 2S2？Clike shells of delocalized electrons lead to a stable magnetic system.
%K Sc13团簇 稳定性 密度泛函理论 磁性&lt
%K br&gt
%K Sc13 cluster Stability Density functional theory Magnetism
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=15231&flag=1