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

△ [21a-311-4] Energetics and electronic structure of graphene adsorbing CO_x under an external electric field

〇(DC)Manaho Matsubara¹, Susumu Okada¹ (1.Univ. of Tsukuba)

Keywords:graphene, energetics, molecular adsorption

Because of unique geometries and electronic properties, graphene is attracting much attention as an emerging material for functional devices. In particular, it has been regarded as the constituent material for the various electronic devices, because its electronic structure is sensitive to the external perturbations. In the present work, we theoretically investigate the energetics and electronic structures of CO and CO₂ molecules adsorbed on graphene with respect to the external electric field, based on the density functional theory. Our calculations showed that the stable molecular position and conformation on graphene surfaces strongly depend on the external electric field, reflecting the distribution of the injected carrier in graphene and the polarization on CO and CO₂ molecules.