▎ 摘　　要

The present study is focussed on the interaction of Nucleic Acid Bases (NABs) with graphene (GNR) and boron nitride graphene (BNG). The Nucleic Acid Bases (NABs): Adenine (A), Cytosine (C), Guanine (G), Thymine (T) and Uracil (U) were made to interact with the pristine graphene (G) and boron nitride graphene (BNG) in two conformations i.e. in parallel and perpendicular mode. One of the most prominent applications of carbon based nanomaterials is DNA sequencing so in order to gain an insight upon the mechanism, it is very important to study their interaction with nucleic acid bases. The well established method B3LYP is employed to optimize the geometries which were followed by the single point energy calculations. It is clear from the present study that the order of the binding affinity of the NABs with the graphene are in good agreement with the experimental and computational studies accomplished in past. (C) 2020 Elsevier B.V. All rights reserved.