title: Structures and stabilities of ScBn (n = 1-12) clusters: an ab initio investigation.
abstract: The geometries, stabilities, and electronic properties of ScBn (n = 1-12) clusters have been systematically investigated by using density functional theory B3LYP method and coupled-cluster theory CCSD(T) method. It is found that the ground state isomers of ScBn have planar or quasi-planar structure when n ≤ 6, which can be viewed as a B atom of the corresponding Bn+1 cluster is substituted by a Sc atom. From n ≥ 7, the ground state isomers favor nest-like structure, in which the Sc atom sits on a nest-like Bn cluster. The calculated second-order differences of energies manifest that the magic numbers of stability are n = 3, 7, 8, 9 and 11 for the ScB n clusters. Further analysis indicates that the ScB7 cluster with C 6v symmetry represents the outstanding stable ScBn cluster, as confirmed by its electronic structure and molecular orbitals.
authors: School of Chemical and Material Science, Shanxi Normal University, Linfen 041004, China. jiajf@dns.sxnu.edu.cn
authors: Jianfeng
authors: J
authors: Jia
authors: Lijuan
authors: L
authors: Ma
authors: Jian-Feng
authors: JF
authors: Wang
authors: Hai-Shun
authors: HS
authors: Wu
references: Nanotechnology. 2010 Apr 2;21(13):134006
references: 20208113
references: Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
references: 9944570
references: J Phys Chem A. 2010 Sep 23;114(37):9969-72
references: 20695630
references: J Phys Chem A. 2006 Feb 9;110(5):1689-93
references: 16450996
references: J Chem Phys. 2005 Feb 1;122(5):54313
references: 15740328
references: Nano Lett. 2008 Jan;8(1):157-61
references: 18069871
references: J Phys Chem A. 2007 Mar 29;111(12):2420-5
references: 17388307
references: Inorg Chem. 2004 Jun 14;43(12):3552-4
references: 15180405
references: J Chem Theory Comput. 2011 Jul 12;7(7):2017-20
references: 26606471
references: Phys Rev Lett. 2005 Apr 22;94(15):155504
references: 15904160
references: Nano Lett. 2007 Mar;7(3):663-7
references: 17316056