STRONGLY AND WEAKLY INTERACTING CONFIGURATIONS OF HEXAGONAL BORON NITRIDE ON NICKEL

Abbas Ebnonnasir, Suneel Kodambaka () and Cristian V. Ciobanu ()
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Abbas Ebnonnasir: Department of Materials Science and Engineering, University of California Los Angeles, Los Angeles, California 90095, USA
Suneel Kodambaka: Department of Materials Science and Engineering, University of California Los Angeles, Los Angeles, California 90095, USA
Cristian V. Ciobanu: Department of Mechanical Engineering and Materials Science Program, Colorado School of Mines, Golden, Colorado 80401, USA

Surface Review and Letters (SRL), 2015, vol. 22, issue 06, 1-6

Abstract: Using density functional theory calculations with van der Waals corrections, we have investigated the stability and electronic properties of monolayer hexagonal boron nitride (hBN) on theNi(111)surface. We have found that hBN can bind either strongly (chemisorption) or weakly to the substrate with metallic or insulating properties, respectively. While the more stable configuration is the chemisorbed structure, many weakly bound (physisorbed) states can be realized via growth around an hBN nucleus trapped in an off-registry position. This finding provides an explanation for seemingly contradictory sets of reports on the configuration of hBN onNi(111).

Keywords: Hexagonal boron nitride; nickel; graphene; density functional theory (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0218625X1550078X

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