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

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.

Keywords

• dft
• boron cluster
• density of state