Fullerene functionalized Zig-Zag graphene nanoribbons: a first-principles design

Zig-zag graphene nanoribbon nanobuds (ZGNR-NBs) can be engineered by functionalizing C60 buckyballs on a graphene nanoribbon, where C60 molecules form a periodic lattice structure and possesses manyadvantageous properties as compared to the pristine components. Structural and electronic properties of a novel ZGNR-NB is investigated for the first time by using the density functional theory calculations. For this importantpropose, C60 buckyballs are attached to the ZGNR monolayer via a neck region made of a (6, 0) SWNT. The formation energies were calculated andalso the electronics structure properties were analyzed by calculating the DOS for respected ZGNR-NBs.

کلیدواژه ها:

DFT ، Adsorption ، Zig-zag graphene nanoribbon ، Nanobud