Investigation of electronic properties of Pd-terminated graphene nanoribbons

In this study, electronic properties variation of graphene nanoribbons with armchair edges depending on ribbon width and saturation of free bond at the edges were investigated with DFT. For exchange-correlation calculation, LDA was chosen. Calculations were performed for six different widths (Na = 5, 7, 9, 11, 13, 15) which are symmetrical. First of all, calculations performed for bare conditions. After, electronic properties variation of the structure depending on both-side H-terminated, single-side H terminated and another-side Pd terminated and both-side Pd terminated were investigated. Especially, in the Pd-terminated conditions, we observed that electronic properties of the structure dramatically changed. Obtained results important because of investigation of Pd and graphene relationship and it may be a guide for experimental studies.Key Words : AGNR, graphene, armchair, DFT, Palladium