DFT studies of graphene-functionalized chitosan and its properties

Electronic and structural properties of chitosan during functionalization by graphene were studied by density functional theory (DFT) calculations. Isolated and functionalized chitosans were optimized and their properties were evaluated. The results indicated that the properties of linking sites detect the most significant effects of functionalization process.

Keywords:

Graphene , Chitosan , Isotropic chemical shielding , DFT