Single-Molecule Conductance of a π-Hybridized Tripodal Anchor while Maintaining Electronic Communication

Ohto, Tatsuhiko; Tashiro, Aya; Seo, Takuji; Kawaguchi, Nana; Numai, Yuichi; Tokumoto, Junpei; Yamaguchi, Soichiro; Yamada, Ryo

doi:https://doi.org/10.1002/smll.202006709

Single-Molecule Conductance of a π-Hybridized Tripodal Anchor while Maintaining Electronic Communication

Ohto, Tatsuhiko; Tashiro, Aya; Seo, Takuji et al.

Small, 2020, 17(3), 2006709

Number of Access:780（2025-08-29 05:24 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/78255

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Title	Single-Molecule Conductance of a π-Hybridized Tripodal Anchor while Maintaining Electronic Communication
Creator	NRID 1000090717761 1000090717761 researchmap permalink 2ru3_y8_2d 2ru3_y8_2d Scopus Author ID 36615730600 36615730600 CreatorName Ohto, Tatsuhiko
	CreatorName Tashiro, Aya
	CreatorName Seo, Takuji
	CreatorName Kawaguchi, Nana
	CreatorName Numai, Yuichi
	CreatorName Tokumoto, Junpei
	CreatorName Yamaguchi, Soichiro
	NRID 1000020343741 1000020343741 researchmap permalink _ryoy _ryoy Scopus Author ID 36998112700 36998112700 CreatorName Yamada, Ryo
Subject	NEGF-DFT
	single-molecule electronics
	structure-property relationship
	tripodal anchor
	unsupervised clustering
	π-channel hybridization
Description	This is the peer reviewed version of the following article: Ohto, T., Tashiro, A., Seo, T., Kawaguchi, N., Numai, Y., Tokumoto, J., Yamaguchi, S., Yamada, R., Tada, H., Aso, Y., Ie, Y., Single‐Molecule Conductance of a π‐Hybridized Tripodal Anchor while Maintaining Electronic Communication. Small 2020, 2006709., which has been published in final form at https://doi.org/10.1002/smll.202006709. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.
Abstract	Direct hybridization between the π-orbital of a conjugated molecule and metal electrodes is recognized as a new anchoring strategy to enhance the electrical conductance of single-molecule junctions. The anchor is expected to maintain direct hybridization between the conjugated molecule and the metal electrodes, and control the orientation of the molecule against the metal electrodes. However, fulfilling both requirements is difficult because multipodal anchors aiming at a robust contact with the electrodes often break the π-conjugation, thereby resulting in an inefficient carrier transport. Herein, a new tripodal anchor framework—a 7,7-diphenyl-7H-benzo[6,7]indeno[1,2-b]thiophene (PBIT) derivative—is developed. In this framework, π-conjugation is maintained in the molecular junction, and the tripodal structure makes the molecule stand upright on the metal electrode. Molecular conductance is measured by the break junction technique. A vector-based classification and first-principles transport calculations determine the single-molecule conductance of the tripodal-anchoring structure. The conductance of the PBIT-based molecule is higher than that of the tripodal anchor having sp3 carbon atoms in the carrier transport pathway. These results demonstrate that extending the π-conjugation to the tripodal leg is an effective strategy for enhancing the conductivities of single-molecule junctions.
Publisher	Wiley-VCH Verlag
Source Title	Small
Volume (Issue)	17(3)
Page	2006709
Date of Issued	2020-12-18
Language	English
Handle URL	https://hdl.handle.net/11094/78255
PISSN	16136810
eISSN	16136829
NCID	AA11975212
Relation.isVersionOf	DOI (Publisher Version) https://doi.org/10.1002/smll.202006709
Access Rights	open access
oaire:version	Accepted Manuscript
Category	学術雑誌論文 Journal Article

Resource Type	journal article
Local Type	Journal Article
DCMI Type	Text
DCTERMS.bibliographicCitation	Small. 2020, 17(3), p. 2006709
DC.title	Single-Molecule Conductance of a π-Hybridized Tripodal Anchor while Maintaining Electronic Communication
DC.creator	Ohto, Tatsuhiko
	Tashiro, Aya
	Seo, Takuji
	Kawaguchi, Nana
	Numai, Yuichi
	Tokumoto, Junpei
	Yamaguchi, Soichiro
	Yamada, Ryo
DC.publisher	Wiley-VCH Verlag
DC.language' scheme='DCTERMS.RFC1766	English
DC.type' scheme='DCTERMS.DCMIType	Text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2020-12-18
DC.identifier	https://doi.org/10.1002/smll.202006709
DC.subject	NEGF-DFT
	single-molecule electronics
	structure-property relationship
	tripodal anchor
	unsupervised clustering
	π-channel hybridization
DC.description	This is the peer reviewed version of the following article: Ohto, T., Tashiro, A., Seo, T., Kawaguchi, N., Numai, Y., Tokumoto, J., Yamaguchi, S., Yamada, R., Tada, H., Aso, Y., Ie, Y., Single‐Molecule Conductance of a π‐Hybridized Tripodal Anchor while Maintaining Electronic Communication. Small 2020, 2006709., which has been published in final form at https://doi.org/10.1002/smll.202006709. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.
DCTERMS.abstract	Direct hybridization between the π-orbital of a conjugated molecule and metal electrodes is recognized as a new anchoring strategy to enhance the electrical conductance of single-molecule junctions. The anchor is expected to maintain direct hybridization between the conjugated molecule and the metal electrodes, and control the orientation of the molecule against the metal electrodes. However, fulfilling both requirements is difficult because multipodal anchors aiming at a robust contact with the electrodes often break the π-conjugation, thereby resulting in an inefficient carrier transport. Herein, a new tripodal anchor framework—a 7,7-diphenyl-7H-benzo[6,7]indeno[1,2-b]thiophene (PBIT) derivative—is developed. In this framework, π-conjugation is maintained in the molecular junction, and the tripodal structure makes the molecule stand upright on the metal electrode. Molecular conductance is measured by the break junction technique. A vector-based classification and first-principles transport calculations determine the single-molecule conductance of the tripodal-anchoring structure. The conductance of the PBIT-based molecule is higher than that of the tripodal anchor having sp3 carbon atoms in the carrier transport pathway. These results demonstrate that extending the π-conjugation to the tripodal leg is an effective strategy for enhancing the conductivities of single-molecule junctions.
DC.format	78255
citation_title	Single-Molecule Conductance of a π-Hybridized Tripodal Anchor while Maintaining Electronic Communication
citation_author	Ohto, Tatsuhiko
	Tashiro, Aya
	Seo, Takuji
	Kawaguchi, Nana
	Numai, Yuichi
	Tokumoto, Junpei
	Yamaguchi, Soichiro
	Yamada, Ryo
citation_publisher	Wiley-VCH Verlag
citation_language	English
citation_date	2020-12-18
citation_journal_title	Small
citation_volume	17
citation_issue	3
citation_firstpage	2006709
citation_doi	https://doi.org/10.1002/smll.202006709
citation_public_url	https://hdl.handle.net/11094/78255

Single-Molecule Conductance of a π-Hybridized Tripodal Anchor while Maintaining Electronic Communication

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