Inter-layer potential for hexagonal boron nitride

Itai Leven, Ido Azuri, Leeor Kronik, Oded Hod

Research output: Contribution to journalArticlepeer-review


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. (C) 2014 AIP Publishing LLC.
Original languageEnglish
Article number104106
Number of pages10
JournalJournal of Chemical Physics
Issue number10
StatePublished - 14 Mar 2014

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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