English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

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 equilateral triangle of an initial void having six electrons is distorted to isosceles triangle by re-bonding carbon atoms. Among possible spin-states of Sz=0/2, 2/2, 4/2 and 6/2, the most stable state was Sz=2/2. The case of Sz=4/2 is remarkable that initial flat ribbon turned to three dimensionally 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 ribbon and curled ribbon. As a model of three dimensional graphite, bi-layered AB stacked GNR was analyzed for cases of different void position of α-site and β-site. Spin distribution was limited to the surface layer, nothing to the back layer. Distorted void triangle show 60degree clockwise rotation from αto β-site, which was consistent with experimental observation using the scanning tunneling microscope. This study revealed that void-defect in GNR induces unusual polarized spin state, different with usual ferromagnetic one. [ To be published on Journal of the Magnetics Society of Japan (2021), e-mail to Norio Ota: n-otajitaku@nifty.com ]

Void-Defect Induced Magnetism and Structure Change of Carbon Materials -Ⅰ: Graphene Nano Ribbon