Geometrical investigations on the electronic structure of elemental adsorption on graphene
Widjaja, H., Jiang, Z-T, Altarawneh, M., Yin, C-Y, Mondinos, N. and Dlugogorski, B.Z. (2015) Geometrical investigations on the electronic structure of elemental adsorption on graphene. In: 7th International Workshop on Surface Physics (IWSP-2015), 21 - 25 June, Trzebnica, Poland.
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 (bridge, hollow or top), and the relative orientation of the adsorbed sites (zigzag or armchair). In this contribution, firstly, we inspected the elemental adsorption on graphene geometrically. Secondly, we applied density functional theory (DFT) calculations to perform concerted investigation on the electronic structures of F and Cl adsorption (top site) on graphene in terms of absorption side and orientation, at various atomic ratios, spanning from very low atomic ratio (C:F/Cl = 18:1) to full adsorption (C:F/Cl = 2:2). This orientation effect adds an additional one degree of freedom in elemental adsorption on graphene. This calls for careful consideration of the orientation effect in element-graphene systems.
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|Murdoch Affiliation:||School of Engineering and Information Technology|
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