Structure, stability, and electronic properties of singly and doubly transition-metal-doped boron clusters B14M
Tập 128 Số 1B (2019), Nghiên cứu
Tập 128 Số 1B (2019)

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

Nghiên cứu
https://doi.org/10.26459/hueuni-jns.v128i1B.5356
Đã xuất bản 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

Tóm tắt

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
PDF (English)

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