Inter-layer potential for hexagonal boron nitride

Journal Article · Fri Mar 14 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4867272· OSTI ID:22253448

Leven, Itai; Hod, Oded ^[1]; Azuri, Ido; Kronik, Leeor ^[2]

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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)

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.

• OSTI ID: 22253448
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
77 NANOSCIENCE AND NANOTECHNOLOGY
ANISOTROPY
BORON NITRIDES
CLOUDS
CRYSTALLOGRAPHY
DIMERS
INTERACTIONS
LAYERS
NANOTUBES
POTENTIALS
ROTATION
SIMULATION