[10a-N306-1~11] 17.2 Graphene

[10a-N306-10] Geometric and Electronic Structures of vdW Heterostructure Consisting of Corannulene and Graphene

〇Mina Maruyama¹, Susumu Okada¹ (1.Univ. of Tsukuba)

Keywords:GIC

Geometric and electronic structures of a van der Waals heterosystem consisting of corannulene (C₂₀H₁₀) and graphene are investigated in terms of the molecular conformation as the thinnest version of the graphite intercalation compound using the density functional theory (DFT). Our DFT calculations indicated that the electronic structure of bilayer graphene intercalating corannulene is tunable by controlling the molecular conformation of corannulene: Electron and hole coexisted on upper and lower layers of graphene, respectively, which are situated at the concave and edge of corannulene, when it has the bowl conformation, while the bilayer graphene has tiny gap of 1 meV at the K point owing to the substantial interaction between graphene and corannulene, when the corannulene has flat conformation. The intercalation substantially decrease energy difference between the ground state bowl conformation and the metastable state flat conformation by approximately 400 meV. Accordingly, the two-dimensional nano-spacing between the graphene layers changes the molecular conformation of corannulene from a bowl to flat structure at 139 MPa.