Eur. Phys. J. Plus (2021) 136: 328
https://doi.org/10.1140/epjp/s13360-021-01315-0

Regular Article

Transition metal-doped B_n (n = 7−10) clusters: confirmation of a circular disk Jellium model

¹ State Key Laboratory of Metastable Materials Science and Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, 066004, Qinhuangdao, China
² Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, 116024, Dalian, China
³ Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, 030006, Taiyuan, China

^d sizhou@dlut.edu.cn
^g zhaojj@dlut.edu.cn

Received: 10 September 2020
Accepted: 13 March 2021
Published online: 22 March 2021

Abstract

Using a genetic algorithm combined with density functional theory calculations, we have performed a systematic global search for the low-lying structures of 4d and 5d transition metal (M)-doped B_n clusters with n = 7–10. Diverse structural patterns have been identified as the ground state for MB_n clusters, i.e., half-sandwich for early transition metal dopants, wheel-like configuration for middle transition metal dopants, quasi-planar and umbrella-like structures for late transition metal dopants. Among them, the half-sandwich RhB₇, IrB₇, RuB₈ and OsB₈; wheel-like IrB₉; and umbrella-like AgB₉ and AuB₉ clusters have relatively high stability, which are not only stabilized by the closed-shell occupation following a circular disk Jellium model, but also enhanced by aromaticity with the π bonds distributed over the circular disk. Our results not only enrich the family of 2D superatomic clusters but also advance the fundamental understanding of the metal-doped boron clusters.