Regular Article

Structure and properties of B₂₀Si^−∕0∕+ clusters

¹ School of Physics and Material Science, Anhui University, Hefei 230601, Anhui, P.R. China
² Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, Anhui, P.R. China

^a e-mail: qllufd@vip.sina.com

Received: 21 December 2017
Received in final form: 4 April 2018
Published online: 5 June 2018

Abstract

A global search for the lowest energy structure of B₂₀Si⁻, B₂₀Si⁰ and B₂₀Si⁺ clusters is conducted. Structural transitions at different charge states are observed. B₂₀Si⁻ is a 2D planar configuration with no polygonal holes, and Si atom occupies a peripheral position. B₂₀Si⁺ adopts a 3D tubular shape, and each Si is bonded with four B atoms. But for B₂₀Si⁰, competition among quasi-planar, tubular and cage like structures is found. These structures differ greatly from that of pure B₂₁⁻ cluster. The structural transition may result from changes in the framework of bonding, sp² hybridization, and structural mechanics. Some of the clusters’ properties including frontier molecular orbital, on-site charge on Si atom, electron density, and magnetism are also discussed.