Regular Article

Structures, stabilities and electronic properties of the bimetal V₂-doped Si_n (n = 1–10) clusters: a density functional investigation^★

¹ College of Physics and Electronic Engineering, Quantum Materials Research Center, Zhengzhou Normal University, Zhengzhou 450044, P.R. China
² School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou 450001, P.R. China
³ College of Physics Science and Information Engineering and Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang 050024, P.R. China
⁴ School of Physics and Electronic Engineering, Sichuan University of Science and Engineering, Zigong 643000, P.R. China
⁵ National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621999, P.R. China

^a e-mail: zznu_llm@163.com

Received: 25 January 2020
Received in final form: 2 April 2020
Published online: 9 June 2020

Abstract

Structures, stabilities and electronic properties of mixed silicon/vanadium clusters (V₂Si_n; n = 1–10) have been investigated systematically using the CALYPSO structural searching approach and density functional theory calculations. Results indicate two vanadium atoms tend to form V₂ bond encapsulated gradually into silicon cages with the increasing number of silicon atoms. Analyses of stabilities reveal that V₂Si₆ has the highest stability and the doping of two vanadium atoms makes the stabilities of silicon clusters decrease. At last, charge transfer, Mayer bond order, electron localization function, IR and Raman spectrum are operative for characterizing and rationalizing the electronic properties of doped clusters.