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Title: Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study

Ab-initio calculations via periodic Hartree-Fock (HF) and local second-order Møller-Plesset perturbation theory (LMP2) are used to investigate the adsorption properties of combined Graphane/boron nitride systems and their response to static electric fields. It is shown how the latter can be used to alter both structural as well as electronic properties of these systems.
Authors:
 [1] ;  [2] ;  [3] ;  [1]
  1. Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, 14195 Berlin (Germany)
  2. (New Zealand)
  3. MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington, P.O. Box 600, 6140 Wellington (New Zealand)
Publication Date:
OSTI Identifier:
22415683
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 15; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADSORPTION; BORON NITRIDES; ELECTRIC FIELDS; GRAPHENE; HARTREE-FOCK METHOD; PERIODICITY; PERTURBATION THEORY; WEAK INTERACTIONS