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 Modeljournal_title
Journal of molecular modelingauthors
Jia J,Ma L,Wang JF,Wu HSdoi
10.1007/s00894-013-1860-6subject
Has Abstractpub_date
2013-08-01 00:00:00pages
3255-61issue
8eissn
1610-2940issn
0948-5023journal_volume
19pub_type
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