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Title: Electronic structure, stability, and oxidation of boron-magnesium clusters and cluster solids

Electronic structure studies on Mg{sub m}B{sub n}{sup −} (1 ≤ n ≤ 15, 0 ≤ m ≤ 3) clusters have been performed to identify the nature of bonding and the origin of stability in the mixed clusters. Boron clusters are found to have planar structures marked by tangential, radial, and π aromaticity. The maximum stability is achieved for when all three types of aromaticity are quenched. The ring like B{sub n}{sup −} clusters are shown to be electron deficient for n = 6-8, and the addition of Mg atoms is found to enhance the stability of the boron cluster through ionic bonding that quenches the aromaticity and produces umbrella-like structures. Several species including MgB{sub 6}{sup −}, MgB{sub 8}{sup −}, Mg{sub 2}B{sup −}, and Mg{sub 3}B{sub 7}{sup −} are found to have the largest Mg binding energies due to this mechanism. The transfer of a single electron from the Mg atom to the boron cluster results in a Mg atom with a half-filled 3s orbital that may serve as an ignition center for combustion. Studies on the MgB{sub 7} and MgB{sub 4} cluster solids indicate that they are constructed from icosahedral and umbrella-like motifs and are semiconductors with band gap energiesmore » of 1.46 eV and 0.41 eV, respectively.« less
Authors:
;  [1]
  1. Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284 (United States)
Publication Date:
OSTI Identifier:
22416072
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; BINDING ENERGY; BORON; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; EV RANGE; MAGNESIUM; MOLECULAR CLUSTERS; PHASE STABILITY; SEMICONDUCTOR MATERIALS; SOLID CLUSTERS