Functionalization of zigzag graphene nanoribbon with DNA nucleobases-A DFT study

摘要

The density functional theory (DFT) calculations on the chemical functionalization of zigzag graphene nanoribbon (ZGNR) with DNA (Deoxyribonucleic acid) nucleobases were carried out using the local density approximation (DFT-LDA). The binding energies, charge transfer, equilibrium geometries and band gap variations of bare ZGNR (b-ZGNR) and nucleobase functionalized ZGNR (nb-ZGNR), were examined at an electron temperature of 300 K. The functionalization of ZGNR with nucleobases adenine (Anb-ZGNR) and cytosine (Cnb-ZGNR) reveals a significant structural deformation compared to bare ZGNR(b-ZGNR). Our findings suggest that functionalization at the edge of ZGNR is effective in tuning its electronic and structural properties through significant enhancement of dipole moment, reduction in %s character and structural asymmetry, thereby suggesting the possibilities of using functionalized ZGNR as nanocarriers in biomedical applications.