First-principles study of charge transport across alkene thiolate self-assembled monolayers

Yong Hoon Kim; William A. Goddard

doi:10.1109/NMDC.2006.4388727

First-principles study of charge transport across alkene thiolate self-assembled monolayers

Yong Hoon Kim
, William A. Goddard

University of Seoul
California Institute of Technology

Résultats de recherche: Le chapitre dans un livre, un rapport, une anthologie ou une collection › Contribution à une conférence › Revue par des pairs

Résumé

Carrying out first-principles density-functional and matrix-Green's function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(111) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.

langue originale	Anglais
titre	2006 IEEE Nanotechnology Materials and Devices Conference, NMDC
Pages	158-159
Nombre de pages	2
Les DOIs	https://doi.org/10.1109/NMDC.2006.4388727
état	Publié - 1 déc. 2006
Modification externe	Oui
Evénement	2006 IEEE Nanotechnology Materials and Devices Conference, NMDC - Gyeongju, Corée du Sud Durée: 22 oct. 2006 → 25 oct. 2006

Série de publications

Nom	2006 IEEE Nanotechnology Materials and Devices Conference, NMDC
Volume	1

Une conférence

Une conférence	2006 IEEE Nanotechnology Materials and Devices Conference, NMDC
Pays/Territoire	Corée du Sud
La ville	Gyeongju
période	22/10/06 → 25/10/06

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10.1109/NMDC.2006.4388727

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title = "First-principles study of charge transport across alkene thiolate self-assembled monolayers",

abstract = "Carrying out first-principles density-functional and matrix-Green's function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(111) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.",

keywords = "Alkene thiolate self-assembled monolayers, Molecular electronics",

author = "Kim, \{Yong Hoon\} and Goddard, \{William A.\}",

year = "2006",

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day = "1",

doi = "10.1109/NMDC.2006.4388727",

language = "English",

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series = "2006 IEEE Nanotechnology Materials and Devices Conference, NMDC",

pages = "158--159",

booktitle = "2006 IEEE Nanotechnology Materials and Devices Conference, NMDC",

note = "2006 IEEE Nanotechnology Materials and Devices Conference, NMDC ; Conference date: 22-10-2006 Through 25-10-2006",

}

Kim, YH & Goddard, WA 2006, First-principles study of charge transport across alkene thiolate self-assembled monolayers. Dans 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC., 4388727, 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC, VOL. 1, p. 158-159, 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC, Gyeongju, Corée du Sud, 22/10/06. https://doi.org/10.1109/NMDC.2006.4388727

First-principles study of charge transport across alkene thiolate self-assembled monolayers. / Kim, Yong Hoon; Goddard, William A.
2006 IEEE Nanotechnology Materials and Devices Conference, NMDC. 2006. p. 158-159 4388727 (2006 IEEE Nanotechnology Materials and Devices Conference, NMDC; Vol 1).

Résultats de recherche: Le chapitre dans un livre, un rapport, une anthologie ou une collection › Contribution à une conférence › Revue par des pairs

TY - GEN

T1 - First-principles study of charge transport across alkene thiolate self-assembled monolayers

AU - Kim, Yong Hoon

AU - Goddard, William A.

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N2 - Carrying out first-principles density-functional and matrix-Green's function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(111) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.

AB - Carrying out first-principles density-functional and matrix-Green's function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(111) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.

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SN - 9781424405404

T3 - 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC

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BT - 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC

T2 - 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC

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First-principles study of charge transport across alkene thiolate self-assembled monolayers

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