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Title: The different adsorption mechanism of methane molecule onto a boron nitride and a graphene flakes

Graphene and single layer hexagonal boron-nitride are two newly discovered 2D materials with wonderful physical properties. Using density functional theory, we study the adsorption mechanism of a methane molecule over a hexagonal flake of single layer hexagonal boron-nitride (h-BN) and compare the results with those of graphene. We found that independent of the used functional in our ab-initio calculations, the adsorption energy in the h-BN flake is larger than that for graphene. Despite of the adsorption energy profile of methane over a graphene flake, we show that there is a long range behavior beyond minimum energy in the adsorption energy of methane over h-BN flake. This result reveals the higher sensitivity of h-BN sheet to the adsorption of a typical closed shell molecule with respect to graphene. The latter gives insight in the recent experiments of graphene over hexagonal boron nitride.
Authors:
 [1] ;  [2]
  1. Shahid Chamran University, Golestan boulevard, Ahvaz, Khouzestan (Iran, Islamic Republic of)
  2. Shahid Rajaee Teacher Training University, Lavizan, Tehran (Iran, Islamic Republic of)
Publication Date:
OSTI Identifier:
22305818
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; BORON NITRIDES; DENSITY FUNCTIONAL METHOD; GRAPHENE; METHANE; MOLECULES; PHYSICAL PROPERTIES; SENSITIVITY