Presentation Information
[22p-A501-8]First-principles Calculations of Electronic Structures on Nanographene Containing Line Defects
〇(D)Junhuan Li1, Kouji Inagaki1, Kenta Arima1 (1.Osaka Univ.)
Keywords:
nanographene,scanning tunneling microscopy,First-principles calculation
Local defects in graphene play important roles in various engineering fields. We used scanning tunneling microscopy to observe a nanographene sheet, in which a unique rectangular-like superstructure was visualized. To investigate its origin, first-principles calculations were performed to obtain the electronic structures of graphene nanoribbons possessing armchair edges. Simulated STM images revealed the condition of a ribbon width and the sample bias to create a rectangular-like phase quite similar to that observed experimentally. Then we conduct another simulation to show that a wrinkled structure in the ribbon affects the distribution of valence electrons significantly.