Open AccessStructure, stability, and electronic properties of singly and doubly transition-metal-doped boron clusters B14M
Author(s) -
My-Phuong Pham-Ho,
Thi Kim Oanh Nguyen
Publication year - 2019
Publication title -
tạp chí khoa học đại học huế: khoa học tự nhiên/tạp chí khoa học đại học huế: khoa học tự nhiên (online)
Language(s) - English
Resource type - Journals
eISSN - 2615-9678
pISSN - 1859-1388
DOI - 10.26459/hueuni-jns.v128i1b.5356
Subject(s) - boron , transition metal , doping , electronic structure , binding energy , chemical stability , density functional theory , metal , quantum chemical , chemistry , materials science , crystallography , planar , chemical physics , computational chemistry , atomic physics , molecule , physics , optoelectronics , organic chemistry , computer graphics (images) , computer science , catalysis , biochemistry
An examination of the first-row transition metal doped boron clusters, B 14 M (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 TPSSh/ 6-311+G(d) level. It is found that the structural patterns of doped species evolve from exohedrally capped quasi-planar structure B 14 to endohedrally doped double ring tubular when M goes from Sc to Cu. The B 14 Ti and B 14 Fe turn out to be remarkable 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 (DOS).