摘要
使用梯度修正的密度泛函理论,对Sc_(13)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,Sc_(13)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,Sc_(13)团簇的对称性分子轨道为晶体场分裂壳层9A_g(1),10T_(1u)(3),8H_g(5),10A_g(1),6T_(2u)(3),11T_(1u)(3),3G_g(4),3G_u(4),and 9H_g(5).20个价电子以类似于凝胶模型的1S^21P^61D^(10)2S^2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1S^21P^61D^(10)2S^2类壳层导致了稳定的高磁矩Sc_(13)团簇.
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 icosabedron, the symmetric molecular orbitals (MOs) of Sci3 is a sequence of crystal field splitting shells 9Ag (1) , 10T1u (3), 8Hg(5), 10Ag(1), 6T2u(3), 11T1u(3), 3Gg(4), 3Gu(4), and9Hg(5). The 20 valence electrons fill the first four group shells similar to the pattern of 1S^21P^61D^102^S^2 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 19.0 μB. Five half filled crystal field splitting shells along with filled 1S^21P^61D^102^S^2 - like shells of delocalized electrons lead to a stable magnetic system.
出处
《原子与分子物理学报》
CAS
北大核心
2017年第1期71-77,共7页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11404278)