Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model.
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| Title: | Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model. |
|---|---|
| Authors: | Amamizu, Naoka1 (AUTHOR) mitsuhiro.nishida@cheng.es.osaka-u.ac.jp, Nishida, Mitsuhiro1 (AUTHOR) keisuke.sasaki@cheng.es.osaka-u.ac.jp, Sasaki, Keisuke1 (AUTHOR) kishi.ryohei.es@osaka-u.ac.jp, Kishi, Ryohei1,2,3,4 (AUTHOR), Kitagawa, Yasutaka1,2,3,4,5 (AUTHOR) naoka.amamizu@cheng.es.osaka-u.ac.jp |
| Source: | Nanomaterials (2079-4991). Jan2024, Vol. 14 Issue 1, p98. 14p. |
| Subjects: | Parallel electric circuits, Electronic structure, Ohm's law, Green's functions, Quantum interference, Quantum groups |
| Abstract: | Herein, the electron conductivities of [18]annulene and its derivatives are theoretically examined as a molecular parallel circuit model consisting of two linear polyenes. Their electron conductivities are estimated by elastic scattering Green's function (ESGF) theory and density functional theory (DFT) methods. The calculated conductivity of the [18]annulene does not follow the classical conductivity, i.e., Ohm's law, suggesting the importance of a quantum interference effect in single molecules. By introducing electron-withdrawing groups into the annulene framework, on the other hand, a spin-polarized electronic structure appears, and the quantum interference effect is significantly suppressed. In addition, the total current is affected by the spin polarization because of the asymmetry in the coupling constant between the molecule and electrodes. From these results, it is suggested that the electron conductivity as well as the quantum interference effect of π-conjugated molecular systems can be designed using their open-shell nature, which is chemically controlled by the substituents. [ABSTRACT FROM AUTHOR] |
| Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 174718827 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Amamizu%2C+Naoka%22">Amamizu, Naoka</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> mitsuhiro.nishida@cheng.es.osaka-u.ac.jp</i><br /><searchLink fieldCode="AR" term="%22Nishida%2C+Mitsuhiro%22">Nishida, Mitsuhiro</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> keisuke.sasaki@cheng.es.osaka-u.ac.jp</i><br /><searchLink fieldCode="AR" term="%22Sasaki%2C+Keisuke%22">Sasaki, Keisuke</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> kishi.ryohei.es@osaka-u.ac.jp</i><br /><searchLink fieldCode="AR" term="%22Kishi%2C+Ryohei%22">Kishi, Ryohei</searchLink><relatesTo>1,2,3,4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kitagawa%2C+Yasutaka%22">Kitagawa, Yasutaka</searchLink><relatesTo>1,2,3,4,5</relatesTo> (AUTHOR)<i> naoka.amamizu@cheng.es.osaka-u.ac.jp</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Nanomaterials+%282079-4991%29%22">Nanomaterials (2079-4991)</searchLink>. Jan2024, Vol. 14 Issue 1, p98. 14p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Parallel+electric+circuits%22">Parallel electric circuits</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Ohm's+law%22">Ohm's law</searchLink><br /><searchLink fieldCode="DE" term="%22Green's+functions%22">Green's functions</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+interference%22">Quantum interference</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+groups%22">Quantum groups</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Herein, the electron conductivities of [18]annulene and its derivatives are theoretically examined as a molecular parallel circuit model consisting of two linear polyenes. Their electron conductivities are estimated by elastic scattering Green's function (ESGF) theory and density functional theory (DFT) methods. The calculated conductivity of the [18]annulene does not follow the classical conductivity, i.e., Ohm's law, suggesting the importance of a quantum interference effect in single molecules. By introducing electron-withdrawing groups into the annulene framework, on the other hand, a spin-polarized electronic structure appears, and the quantum interference effect is significantly suppressed. In addition, the total current is affected by the spin polarization because of the asymmetry in the coupling constant between the molecule and electrodes. From these results, it is suggested that the electron conductivity as well as the quantum interference effect of π-conjugated molecular systems can be designed using their open-shell nature, which is chemically controlled by the substituents. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=174718827 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.3390/nano14010098 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 14 StartPage: 98 Subjects: – SubjectFull: Parallel electric circuits Type: general – SubjectFull: Electronic structure Type: general – SubjectFull: Ohm's law Type: general – SubjectFull: Green's functions Type: general – SubjectFull: Quantum interference Type: general – SubjectFull: Quantum groups Type: general Titles: – TitleFull: Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Amamizu, Naoka – PersonEntity: Name: NameFull: Nishida, Mitsuhiro – PersonEntity: Name: NameFull: Sasaki, Keisuke – PersonEntity: Name: NameFull: Kishi, Ryohei – PersonEntity: Name: NameFull: Kitagawa, Yasutaka IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 01 Text: Jan2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 20794991 Numbering: – Type: volume Value: 14 – Type: issue Value: 1 Titles: – TitleFull: Nanomaterials (2079-4991) Type: main |
| ResultId | 1 |
