منابع مشابه
Boron Fullerenes: A First-Principles Study
A family of unusually stable boron cages was identified and examined using first-principles local-density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing double-rings. The energetically most stable fullerene is made up of 180 boron atoms. A connection between the fullerene family and its precursors, boron sheets, is made....
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In this Letter we investigate boron diffusion as a function of the Fermi-level position in crystalline silicon using ab initio calculations. Based on our results, a new mechanism for B diffusion mediated by Si self-interstitials is proposed. Rather than kick out of B into a mobile channel, we find a direct diffusion mechanism for the boron-interstitial pair for all Fermi-level positions. Our ac...
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We interpret experimentally known B-Mg-Ru crystals as quasicrystal approximants whose deterministic decoration of tiles by atoms can be extended quasiperiodically. Experimentally observed disorder corresponds to phason fluctuations. First-principles total energy calculations find many distinct tilings close to stability and suggest a phase transition from a crystalline state at low temperatures...
متن کاملBoron aggregation in the ground states of boron-carbon fullerenes
Stephan Mohr,1 Pascal Pochet,2,* Maximilian Amsler,1 Bastian Schaefer,1 Ali Sadeghi,1 Luigi Genovese,2 and Stefan Goedecker1,† 1Institut für Physik, Universität Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland 2Laboratoire de Simulation Atomistique (L_Sim), SP2M, UMR-E CEA/UJF-Grenoble 1, INAC, Grenoble F-38054, France (Received 14 May 2013; revised manuscript received 17 December 2013; pu...
متن کاملOxidation of a two-dimensional hexagonal boron nitride monolayer: a first-principles study.
Two-dimensional (2D) hexagonal boron-nitride oxide (h-BNO) is a structural analogue of graphene oxide. Motivated by recent experimental studies of graphene oxide, we have investigated the chemical oxidation of 2D h-BN sheet and the associated electronic properties of h-BNO. Particular emphasis has been placed on the most favorable site(s) for chemisorption of atomic oxygen, and on the migration...
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ژورنال
عنوان ژورنال: Nanoscale Research Letters
سال: 2007
ISSN: 1931-7573,1556-276X
DOI: 10.1007/s11671-007-9113-1