Void defect induced magnetism and structure change of carbon materials-1, Graphene nano ribbon

J. Magn. Soc. Jpn. 45, 30 (2021) Void defect is a possible origin of ferromagnetic like feature of pure carbon material. Applying density functional theory to void defect induced graphene nano ribbon (GNR), a detailed relationship between multiple spin state and structure change was studied. An equitorial triangle of an initial initial void having six electrons is distorted to isosceles triangle by rebonding carbon atoms. Among possible spin states, the most stable state was Sz=2/2. The case of Sz=4/2 is remarkable that initial flat ribbon turned to three dimentional curled one having highly polarized spin configuration at ribbon edges. Total energy of Sz=4/2 was very close to that of Sz=2/2, which suggests coexistence of flat and curled ribbons. As a model of three dimensional graphite, bilayered AB stacked GNR was analyzed. Spin distribution was limited to the void created layer. Distributed void triangle show 60 degree clockwise rotation for differrent site void, which was consistent with experimental observation using the scanning tunneling microscope. (To be published on Journal of the Magnetic Society of Japan, 2021 )