Computational studies of the purine-functionalized graphene sheets

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• 作者：Mahmoud Mirzaei ; Mohammad Yousefi
• 关键词：Adenine ; Guanine ; Graphene sheet ; Computations ; Quadrupole coupling constants
• 刊名：Superlattices and Microstructures
• 出版年：2012
• 出版时间：October, 2012
• 年：2012
• 卷：52
• 期：4
• 页码：612-617
• 全文大小：369 K

文摘

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 quadrupole 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.