Journal
SURFACE SCIENCE
Volume 664, Issue -, Pages 56-60Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2017.05.015
Keywords
Boron nitride; Coronene; Adsorption energy; First principles calculation; Van der Waals interaction
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The adsorption energy of coronene on hexagonal boron nitride (h-BN) substrate has been calculated using the first-principles calculation with van der Waals interaction. As a benchmark for validating our computational calculations, the adsorption energy of coronene on graphene was also calculated. Our calculations indicate that the adsorption energy of the AB-stacked configuration of coronene on h-BN, where N-atom is located below the center of coronene, is slightly larger than the adsorption energy of that on graphene substrate, and consequently the AB-stacked coronene on h-BN can be pinned to a specific in-plane rotation angle at room temperature. A simple explanation of the stable coronene configuration is provided in terms of the repulsive interaction with substrates. (C) 2017 Elsevier B.V. All rights reserved.
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