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

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...

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Bibliographic Details
Main Authors: Nguyen Minh Tam, My-Phuong Pham-Ho
Format: Article
Language:English
Published: HUJOS 2019-10-01
Series:Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên
Subjects:
dft
boron cluster
density of state
Online Access:http://jos.hueuni.edu.vn/index.php/HUJOS-NS/article/view/5356

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