[21a-311-1~14] 17.2 Graphene

[21a-311-3] Systematic evaluation of the structural stability of N-doped graphene

〇Saaya Chiba¹, Nakamura Jun¹ (1.UEC-Tokyo)

Keywords:graphene, first-principles calculations

We have systematically investigated the effect of 1D arrangement of N on the structural stability of N-doped graphene using first-principles calculations within the density functional theory. As for the homogeneously-arranged N-doped graphene, the formation energy increases in proportional to the N density. In the 1D network system, apart from this trend, formation energy becomes minimum at 13%.