Structure, stability, and electronic properties of singly and doubly transition-metal-doped boron clusters B14M
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...
Main Authors: | , |
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Format: | Article |
Language: | English |
Published: |
HUJOS
2019-10-01
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Series: | Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên |
Subjects: | |
Online Access: | http://jos.hueuni.edu.vn/index.php/HUJOS-NS/article/view/5356 |