AB INITIO STUDY OF THE ELECTRONIC AND MAGNETIC PROPERTIES OF GRAPHENE WITH AND WITHOUT ADSORPTION OF M ATOM (M = C, N, O, F, Cl)

Ali I. Ismail and A. A. Mubarak ()
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Ali I. Ismail: Chemistry Department, Rabigh College of Science and Art, King Abdulaziz University, Jeddah, Saudi Arabia
A. A. Mubarak: #x2020;Physics Department, Rabigh College of Science and Art, King Abdulaziz University, Jeddah, Saudi Arabia

Surface Review and Letters (SRL), 2018, vol. 25, issue 03, 1-17

Abstract: We present here an ab initio study for the energetic, electronic, magnetic and optical structures of the graphene sheet with and without the adsorption of M atom (M = C, N, O, F, Cl). The calculations are preformed using the full-potential linearized augmented plane wave (FP-LAPW) within the generalized gradient approximation (GGA) to describe the exchange-correlation potential. The calculations show that N prefers the bridge site, while C, O, F and Cl prefer the top site above the graphene sheet. The calculated M-graphene bond length is found to be inversely proportional to the adsorption energy. The hybridization between sp-states of the graphene sheet and M adatom is determined by the analysis of the partial and local density of states (PDOS and TDOS). In case of O and F as adsorbed atoms, graphene sheets show a wide energy band-gap and some significant magnetic moments. The optical properties of the studied sheets are performed in different radiation regions using the real and imaginary parts of the dielectric function. We think that the energetic, electronic, optical and magnetic properties of the M-graphene sheets are governed by two main factors; the number of unpaired valence electrons and the electronegativity of the M atom.

Keywords: Graphene; DFT; band-gap; adsorption energy; optical properties; halogen; oxygen; nitrogen (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1142/S0218625X18500695

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