▎ 摘　　要

We performed a computational work to investigate the properties of functionalized graphene sheets (S) by adenine (A) and guanine (G) purine nucleobases. To achieve the purpose of this work, we examined the functionalization of armchair and zigzag tips of the S model by each of the A and G purines. The results indicated that the optimized properties for the investigated hybrid structures are different depending on the tip of functionalization and the used purine nucleobase. Moreover, the atomic level properties of the investigated structures were investigated by evaluating quadru-pole coupling constants (C-Q) for the atoms of the optimized structures. The remarkable trend of the C-Q parameters is that the changes of atomic properties are many more significant for the functionalization of the zigzag-tip by the G nucleobase, which is in agreement with the results of the optimized properties. (C) 2012 Elsevier Ltd. All rights reserved.