Adsorption of adenine on the surface of nickel-decorated graphene; A DFT study

In this study the adsorption of adenine molecule on the surface of pristine and Ni-decorated graphenes was theoretically investigated using density functional theory (DFT) to examination the potential of this modified surface to be used as an adsorbent for adenine and related chemicals. Firstly, we tried to find the best place for decoration of Nickel. We found its decoration on hollow site of graphene results the highest stability with releasing energy of similar to 527 kJ/mol. Afterward, we searched to find the side of adenine to be adsorbed. We notified considerable higher values of adsorption energy upon adsorption of adenine in positions P1 and P3 compared to the other possible positions on Ni-decorated graphene whereas there is very weak adsorption on the surface of pristine graphene. We discussed various adsorption configurations by using following analyses: charge transfers, frontier molecular orbital, and density of states (DOSs). As a result, we introduce Ni-decorated graphene as a powerful adsorbent to be used in nano-bio interactions. (C) 2016 Elsevier B.V. All rights reserved.