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Title: Inter-layer potential for hexagonal boron nitride

A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic overlaps of electron clouds, and monopolar electrostatic interactions. With appropriate parameterization, the potential is able to simultaneously capture well the binding and lateral sliding energies of planar h-BN based dimer systems as well as the interlayer telescoping and rotation of double walled boron-nitride nanotubes of different crystallographic orientations. The new potential thus allows for the accurate and efficient modeling and simulation of large-scale h-BN based layered structures.
Authors:
;  [1] ; ;  [2]
  1. Department of Chemical Physics, School of Chemistry, The Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 69978 (Israel)
  2. Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel)
Publication Date:
OSTI Identifier:
22253448
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 10; Other Information: (c) 2014 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; 77 NANOSCIENCE AND NANOTECHNOLOGY; ANISOTROPY; BORON NITRIDES; CLOUDS; CRYSTALLOGRAPHY; DIMERS; INTERACTIONS; LAYERS; NANOTUBES; POTENTIALS; ROTATION; SIMULATION