Structure, stability, and electronic properties of singly and doubly transition-metal-doped boron clusters B14M
Vol. 128 No. 1B (2019), Original Article
Vol. 128 No. 1B (2019)

Structure, stability, and electronic properties of singly and doubly transition-metal-doped boron clusters B14M

Original Article
https://doi.org/10.26459/hueuni-jns.v128i1B.5356
Published 2019-10-01
Nguyen Minh Tam
Computational Chemistry Research Group, Ton Duc Thang University, Ho Chi Minh City, Vietnam
My-Phuong Pham-Ho
Faculty of Chemical Engineering, Ho Chi Minh City University of Technology, Ho Chi Minh City, Vietnam
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Keywords

DFT
boron cluster
density of state

How to Cite

1.
Tam NM, Pham-Ho M-P. Structure, stability, and electronic properties of singly and doubly transition-metal-doped boron clusters B14M. hueuni-jns [Internet]. 2019Oct.1 [cited 2024Apr.16];128(1B):49-55. Available from: http://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/5356
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Abstract

An examination of the first-row-transition-metal-doped boron clusters, B14M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in the neutral state, is carried out using DFT quantum chemical calculations. The lowest-energy equilibrium structures of the clusters considered are identified at the TPSSh/ 6-311+G(d) level. The structural patterns of doped species evolve from exohedrally capped quasi-planar structure B14 to endohedrally doped double-ring tubular when M is from Sc to Cu. The B14Ti and B14Fe appear as outstanding species due to their enhanced thermodynamic stabilities with larger average binding energies. Their electronic properties can be understood in terms of the density of state.

https://doi.org/10.26459/hueuni-jns.v128i1B.5356
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