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Strongly And Weakly Interacting Configurations Of Hexagonal Boron Nitride On Nickel

Author

Listed:
  • 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)

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).

Suggested Citation

  • Abbas Ebnonnasir & Suneel Kodambaka & Cristian V. Ciobanu, 2015. "Strongly And Weakly Interacting Configurations Of Hexagonal Boron Nitride On Nickel," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 22(06), pages 1-6.
    • Handle: RePEc:wsi:srlxxx:v:22:y:2015:i:06:n:s0218625x1550078x
    DOI: 10.1142/S0218625X1550078X
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