Catalog Home Page

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

Widjaja, H., Jiang, Z-T, Altarawneh, M., Yin, C-Y, Goh, B-M, Mondinos, N., Amri, A. and Dlugogorski, B.Z. (2015) Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects. Applied Surface Science, 373 . pp. 65-72.

[img]
PDF - Authors' Version
Embargoed until 12 December 2017.
Available under License Creative Commons Attribution Non-commercial No Derivatives.

Link to Published Version: http://dx.doi.org/10.1016/j.apsusc.2015.12.061
*Subscription may be required

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.

Publication Type: Journal Article
Murdoch Affiliation: School of Engineering and Information Technology
Publisher: Elsevier BV
Copyright: © 2016 Elsevier B.V.
URI: http://researchrepository.murdoch.edu.au/id/eprint/30721
Item Control Page Item Control Page