Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects

H. Widjaja; Z-T Jiang; M. Altarawneh; C-Y Yin; B-M Goh; N. Mondinos; A. Amri; B.Z. Dlugogorski

doi:10.1016/j.apsusc.2015.12.061

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Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects

Journal article

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Peer reviewed

Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects

H. Widjaja, Z-T Jiang, M. Altarawneh, C-Y Yin, B-M Goh, N. Mondinos, A. Amri and B.Z. Dlugogorski

Applied Surface Science, Vol.373, pp.65-72

2015

DOI: https://doi.org/10.1016/j.apsusc.2015.12.061

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Abstract

Elemental adsorption on graphene offers an effective procedure in fine-tuning electronic and mechanical properties of graphene. The effects of dopants depend on adsorption site, the degree of coverage as well as on the configuration of the deployed supercell. In this contribution, the density functional theory (DFT) calculations were performed to investigate the electronic structures of F and Cl adsorption (double-sided, top site) on graphene in terms of adsorption orientation, atomic ratios, i.e., from C:F/Cl = 18:2 to C:F/Cl = 2:2. Despite being members of the halogens group, F- and Cl-adsorbed on graphene show contrasting trends. F is adsorbed to graphene more strongly than Cl. F favours full and 25% adsorption coverage, while Cl favours 25% coverage. Both F and Cl cases open band gap (at Fermi energy) at certain atomic concentration coverage, but none creates magnetization.

Details

Title: Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects
Authors/Creators: H. Widjaja (Author/Creator) - Murdoch University
Z-T Jiang (Author/Creator) - Murdoch University
M. Altarawneh (Author/Creator) - Murdoch University
C-Y Yin (Author/Creator) - Teesside University
B-M Goh (Author/Creator) - Newcastle University
N. Mondinos (Author/Creator) - Murdoch University
A. Amri (Author/Creator) - Riau University
B.Z. Dlugogorski (Author/Creator) - Murdoch University
Publication Details: Applied Surface Science, Vol.373, pp.65-72
Publisher: Elsevier BV
Identifiers: 991005540862507891
Murdoch Affiliation: School of Engineering and Information Technology
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration; International collaboration
Citation topics: 2 Chemistry; 2.76 2D Materials; 2.76.39 Graphene
Web Of Science research areas: Chemistry, Physical; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter
ESI research areas: Materials Science