Affiliation:
1. School of Materials and Metallurgy, University of Science and Technology Liaoning, P. O. Box 114051, Anshan, China
2. School of Chemistry and Life Science, Anshan Normal University, P. O. Box 114007, Anshan, China
Abstract
Metal doping is considered as an effective method to stabilize the structures and optimize the properties of boron clusters. The structures and electronic properties of the [Formula: see text] clusters have been calculated at the Perdew–Burkle–Ernzerhof (PBE) level. The results reveal that the Cu atoms for the [Formula: see text] clusters unexpectedly enter the [Formula: see text] clusters. Ti, V, Co, Ni, Zr, Hf, Ta and W can obviously increase the structural stability of pristine [Formula: see text] clusters. The Ti, Cr, Fe, Ni and Zn; Y, Ru and Ag; Lu, Ta, Ir and Au-adsorbed [Formula: see text] clusters display higher kinetic activity than other [Formula: see text] clusters. The d orbital electrons of the TM atoms will significantly affect the distributions of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) states of pristine [Formula: see text] clusters. All the TM–B bonds of the [Formula: see text] clusters display covalent characters.
Funder
Key Fund Project of the National Science Foundation, People's Republic of China
Key Laboratory of Chemical Metallurgy Engineering Liaoning Province, University of Science and Technology Liaoning
Fund Project of University of Science and Technology Liaoning
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
4 articles.
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