Modifying a graphene layer by a thymine or a uracil nucleobase: DFT studies

作者：Mirzaei Mahmoud^*; Ravi Saeedeh; Yousefi Mohammad

来源：Superlattices and Microstructures, 2012, 52(2): 306-311.

DOI：10.1016/j.spmi.2012.05.010

• Graphene
• Thymine
• Uracil
• Density functional theory
• Nano-bio hybrids

The hybridizations of a graphene layer by a thymine and a uracil nucleobase have been investigated by performing density functional theory (DFT) calculations. The isolated and hybrid structures have been firstly stabilized to reach the minimum energy and the electronic properties have been subsequently evaluated for the optimized structures. The structural and atomic scale parameters indicated that the tip of graphene is important in determining the properties of new, hybrids. Moreover, different effects of thymine and uracil nucleobases have been identified in the hybrid structures. Quadrupole coupling constants have been evaluated to characterize the atomic scale properties, in which the most notable effects of hybridizations have been observed for the atoms close to the linking regions whereas negligible effects have been seen for other atoms.

• 出版日期2012-8