Can we enhance diradical character using surface interactions?—A theoretical investigation using chemical indices

DOI
  • Tada Kohei
    Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST)
  • Ozaki Hiroyuki
    Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST)
  • Fujimaru Koji
    Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST) Graduate School of Science, Osaka University
  • Kitagawa Yasutaka
    Graduate School of Engineering Science, Osaka University
  • Kawakami Takashi
    Graduate School of Science, Osaka University
  • Okumura Mitsutaka
    Graduate School of Science, Osaka University

Bibliographic Information

Other Title
  • 表面相互作用によるジラジカル性変調に関する理論研究

Abstract

<p>The diradical state is one of the important electronic states for theoretically invesitgations on open-shell molecules (e.g. enzyme, single-molecule magnets, and etc.). On the other hand, there is no simple scheme to estimate the features of the diradical state from the results of the DFT/plane-wave, which is a general ab-initio calculation method for solid surfaces; hence, data-driven surface science and surface interaction analysis for the systems are suppressed. In this presentation, we propose a simple method to analyze diradical characters based on charge density, and invesitgate the effects of surface interactions on the diradical states.</p>

Journal

Details 詳細情報について

  • CRID
    1390290493075963392
  • NII Article ID
    130008134061
  • DOI
    10.14886/jvss.2021.0_1ca11r
  • ISSN
    24348589
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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