skip to main content

SciTech ConnectSciTech Connect

Title: Understanding the stable boron clusters: A bond model and first-principles calculations based on high-throughput screening

The unique electronic property induced diversified structure of boron (B) cluster has attracted much interest from experimentalists and theorists. B{sub 30ā€“40} were reported to be planar fragments of triangular lattice with proper concentrations of vacancies recently. Here, we have performed high-throughput screening for possible B clusters through the first-principles calculations, including various shapes and distributions of vacancies. As a result, we have determined the structures of B{sub n} clusters with n = 30ā€“51 and found a stable planar cluster of B{sub 49} with a double-hexagon vacancy. Considering the 8-electron rule and the electron delocalization, a concise model for the distribution of the 2cā€“2e and 3cā€“2e bonds has been proposed to explain the stability of B planar clusters, as well as the reported B cages.
Authors:
;  [1] ; ;  [1] ;  [2]
  1. Department of Physics, South China University of Technology, Guangzhou 510640 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22415937
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 21; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMIC CLUSTERS; BORON; CHEMICAL BONDS; CONCENTRATION RATIO; ELECTRONS; PHASE STABILITY; VACANCIES