TY - JOUR
T1 - Towards a better understanding of the geometrical and orientational aspects of the electronic structure of halogens (F-I) adsorption on graphene
AU - Widjaja, Hantarto
AU - Jiang, Zhong Tao
AU - Altarawneh, Mohammednoor
AU - Yin, Chun Yang
AU - Goh, Bee Min
AU - Mondinos, Nicholas
AU - Dlugogorski, Bogdan Z.
N1 - Funding Information:
Hantarto Widjaja is grateful to the Australian Government for providing financial support under Australian Postgraduate Awards (APA) via Murdoch University. This study has been supported by the Australian Research Council, as well as grants of computing time from the National Computational Infrastructure (NCI) in Canberra and the Pawsey Supercomputing Centre (iVEC) in Perth. C.Y. Yin is supported by the Teesside University Research Fund (URF).
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/11/30
Y1 - 2015/11/30
N2 - Adding impurities or doping through adsorption is an effective way to modify the properties of graphene-based materials. The capability of making predictions pertinent to the trends of elemental adsorption on graphene is very instrumental towards a better understanding of the more complex adsorption cases. It also affords useful guidelines for fabricating 2-D graphene materials with novel properties. The electronic structure of elemental adsorption on graphene is affected by side of adsorption (single- or double-sided), site of adsorption (i.e. bridge, hollow or top), and the relative orientation of the adsorbed sites (i.e. zigzag or armchair). In this contribution, we apply density functional theory (DFT) calculations to investigate the electronic structures of halogens (F, Cl, Br, I) adsorbed on graphene at lower concentrations spanning 1:6, 1:8 and 1:18 atomic ratios, in order to elucidate effects of adsorption trends. We demonstrate that adsorption of F is merely site-dependent (top). On the contrary, adsorptions of Cl, Br and I display a minimal dependence towards orientation (i.e. the effects of the deployed supercells). Our findings provide a deeper understanding of the elemental adsorption on graphene in terms of geometry which may aid in reexamining previous studies and producing better predictions for future studies, in which the inclusion of orientation is indispensable.
AB - Adding impurities or doping through adsorption is an effective way to modify the properties of graphene-based materials. The capability of making predictions pertinent to the trends of elemental adsorption on graphene is very instrumental towards a better understanding of the more complex adsorption cases. It also affords useful guidelines for fabricating 2-D graphene materials with novel properties. The electronic structure of elemental adsorption on graphene is affected by side of adsorption (single- or double-sided), site of adsorption (i.e. bridge, hollow or top), and the relative orientation of the adsorbed sites (i.e. zigzag or armchair). In this contribution, we apply density functional theory (DFT) calculations to investigate the electronic structures of halogens (F, Cl, Br, I) adsorbed on graphene at lower concentrations spanning 1:6, 1:8 and 1:18 atomic ratios, in order to elucidate effects of adsorption trends. We demonstrate that adsorption of F is merely site-dependent (top). On the contrary, adsorptions of Cl, Br and I display a minimal dependence towards orientation (i.e. the effects of the deployed supercells). Our findings provide a deeper understanding of the elemental adsorption on graphene in terms of geometry which may aid in reexamining previous studies and producing better predictions for future studies, in which the inclusion of orientation is indispensable.
KW - Density functional theory (DFT)
KW - Electronic structure
KW - Graphene
KW - Halogen adsorption
KW - Orientation
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U2 - 10.1016/j.apsusc.2015.07.219
DO - 10.1016/j.apsusc.2015.07.219
M3 - Article
AN - SCOPUS:84948688665
SN - 0169-4332
VL - 356
SP - 370
EP - 377
JO - Applied Surface Science
JF - Applied Surface Science
ER -