title: Spin-Orbit Coupling Effects on Ligand-Free Icosahedral Matryoshka Superatoms.
abstract: With the help of density functional theory, a series of matryoshka superatoms X@Y12@X20(X = Ge, Y = Zn; X = Sn, Y = Mg, Mn, Zn or Cd; X = Pb, Y = Mg, Mn, Cd or Hg) with icosahedral symmetry has been extensively studied, to focus on the influence of the spin-orbit coupling on geometries, stabilities, electronic structures and magnetic moments for these clusters. Generally speaking, the effect of spin-orbit coupling is highly correlated with composition elements of these clusters. Ge@Zn12@Ge20is little affected by the spin-orbit coupling, while clusters containing Sn atom will generally undergo a moderate influence on their atomization energy, HOMO-LUMO gap and projected density of states. For clusters with Pb atoms, the effect of spin-orbit coupling could be observed distinctly in most cases. Our results demonstrate that the spin-orbit coupling can play a substantial role in superatoms containing heavy elements.
authors.affiliation: Institute of Applied Physics and Computational Mathematics , PO Box 8009, Beijing 100088, China.
authors.forename: Feiyun
authors.initials: F
authors.lastname: Long
authors.affiliation: Institute of Applied Physics and Computational Mathematics , PO Box 8009, Beijing 100088, China.
authors.forename: Haitao
authors.identifier: http://orcid.org/0000-0002-1453-5431
authors.initials: H
authors.lastname: Liu
authors.affiliation: Institute of Applied Physics and Computational Mathematics , PO Box 8009, Beijing 100088, China.
authors.forename: Dafang
authors.initials: D
authors.lastname: Li
authors.affiliation: Institute of Applied Physics and Computational Mathematics , PO Box 8009, Beijing 100088, China.
authors.forename: Jun
authors.initials: J
authors.lastname: Yan