Can we enhance diradical character using surface interactions?—A theoretical investigation using chemical indices
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- Tada Kohei
- Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST)
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- Ozaki Hiroyuki
- Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST)
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- Fujimaru Koji
- Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST) Graduate School of Science, Osaka University
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- Kitagawa Yasutaka
- Graduate School of Engineering Science, Osaka University
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- Kawakami Takashi
- Graduate School of Science, Osaka University
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- Okumura Mitsutaka
- Graduate School of Science, Osaka University
Bibliographic Information
- Other Title
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- 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
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- Abstract book of Annual Meeting of the Japan Society of Vacuum and Surface Science
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Abstract book of Annual Meeting of the Japan Society of Vacuum and Surface Science 2021 (0), 1Ca11R-, 2021
The Japan Society of Vacuum and Surface Science
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Details 詳細情報について
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- CRID
- 1390290493075963392
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- NII Article ID
- 130008134061
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- ISSN
- 24348589
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- Text Lang
- ja
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- Data Source
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- JaLC
- CiNii Articles
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- Abstract License Flag
- Disallowed