Effects of long‐range dispersive interaction on the electron transport in short single strands of guanine bases.
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| Title: | Effects of long‐range dispersive interaction on the electron transport in short single strands of guanine bases. |
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| Authors: | Bao, Xuan‐Xuan1 (AUTHOR), Wang, Xue‐Feng1 (AUTHOR) wxf@suda.edu.cn |
| Source: | International Journal of Quantum Chemistry. 1/5/2024, Vol. 124 Issue 1, p1-12. 12p. |
| Subjects: | Dispersive interactions, Density functional theory, Gold electrodes, Guanine, Electronic structure |
| Abstract: | We study the effects of the long‐range dispersive interaction on the electron transport in short single strands of guanine bases (G)s employing the density functional theory combined with non‐equilibrium Green's function method. Effects of contacting position are considered by connecting atomic gold chain electrodes on different positions to adapt to possible realistic measurements. The dispersive interaction can modify the stacking structure and enhance the helicity of the molecules. The corresponding change in the electronic structure may result in much‐increased conductance and the rectification effect. The dispersive interaction may also be the key to the realization of first‐principles simulation of some systems. [ABSTRACT FROM AUTHOR] |
| Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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: 174636086 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Effects of long‐range dispersive interaction on the electron transport in short single strands of guanine bases. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Bao%2C+Xuan‐Xuan%22">Bao, Xuan‐Xuan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Xue‐Feng%22">Wang, Xue‐Feng</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> wxf@suda.edu.cn</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Quantum+Chemistry%22">International Journal of Quantum Chemistry</searchLink>. 1/5/2024, Vol. 124 Issue 1, p1-12. 12p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Dispersive+interactions%22">Dispersive interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Gold+electrodes%22">Gold electrodes</searchLink><br /><searchLink fieldCode="DE" term="%22Guanine%22">Guanine</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: We study the effects of the long‐range dispersive interaction on the electron transport in short single strands of guanine bases (G)s employing the density functional theory combined with non‐equilibrium Green's function method. Effects of contacting position are considered by connecting atomic gold chain electrodes on different positions to adapt to possible realistic measurements. The dispersive interaction can modify the stacking structure and enhance the helicity of the molecules. The corresponding change in the electronic structure may result in much‐increased conductance and the rectification effect. The dispersive interaction may also be the key to the realization of first‐principles simulation of some systems. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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=174636086 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1002/qua.27251 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 1 Subjects: – SubjectFull: Dispersive interactions Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Gold electrodes Type: general – SubjectFull: Guanine Type: general – SubjectFull: Electronic structure Type: general Titles: – TitleFull: Effects of long‐range dispersive interaction on the electron transport in short single strands of guanine bases. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Bao, Xuan‐Xuan – PersonEntity: Name: NameFull: Wang, Xue‐Feng IsPartOfRelationships: – BibEntity: Dates: – D: 05 M: 01 Text: 1/5/2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 00207608 Numbering: – Type: volume Value: 124 – Type: issue Value: 1 Titles: – TitleFull: International Journal of Quantum Chemistry Type: main |
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