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.

journal_name

J Mol Model

authors

Jia J,Ma L,Wang JF,Wu HS

doi

10.1007/s00894-013-1860-6

subject

Has Abstract

pub_date

2013-08-01 00:00:00

pages

3255-61

issue

8

eissn

1610-2940

issn

0948-5023

journal_volume

19

pub_type

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