Theoretical studies on electronic properties of graphene with molecular adsorption

2014 Fiscal Year Final Research Report

• Project/Area Number: 24550024
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Osaka University
• Principal Investigator: KAWAKAMI Takashi 大阪大学, 理学(系)研究科(研究院), 助教 (30321748)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: グラフェン / 酸素吸着 / スピントロニクス / 磁性 / 強相関電子系 / 分子軌道法 / フェナレニル / ゼトレン

Outline of Final Research Achievements

We carried out theoretical calculations for both all magnetic interaction and elctric conductivity. Effective coupling between spin and conducting properties will cause newer point of views. The obtained systems were expaned from closed-shell to open-shell aromatic molecules with systematic procedures. Intra- and inter-molecular interaction were also taken into account. First, in order to study effects of adsorbed oxygen molecules, MO calculations for interacting system between molecule and oxygen were carried out. Second, phenalenyl-dimer and zethrene were employed as extended systems. Such open-singlet species can show novel spin properties with interacting oxygen molecules. Finally, electric conductivity was also carried out.

Free Research Field

量子化学