• 文献标题:   Evaluation of electron transport capability of armchair graphene nanoribbons (AGNRs) by calculating exchange interaction between terminally attached radicals
  • 文献类型:   Article
  • 作  者:   SHINOZUKA T, NISHIZAWA S, SHIMIZU D, MATSUDA K
  • 作者关键词:   molecular electronic, exchange interaction, graphene nanoribbon
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1016/j.cplett.2021.138923 EA AUG 2021
  • 出版年:   2021

▎ 摘  要

Electron tunneling efficiency of armchair graphene nanoribbons (AGNRs) with the different widths N (N = 5-14) was evaluated by calculating decay constant beta(J) of the exchange interaction J between terminal nitronyl nitroxides using broken-symmetry unrestricted density functional theory (UDFT) calculations. The open-shell character of the AGNR moiety originating from the "edge state" was effectively suppressed by the addition of peri-fused benzene ring. Thus calculated J values followed exponential decay against the molecular length, and the beta(J) values were much smaller for AGNRs with N = 3n - 1 than AGNRs with N = 3n or 3n + 1.