Electronic structure of the Au/benzene-1,4-dithiol/Au transport interface: Effects of chemical bonding

U. Schwingenschlögl; C. Schuster

doi:10.1016/j.cplett.2006.12.049

Electronic structure of the Au/benzene-1,4-dithiol/Au transport interface: Effects of chemical bonding

U. Schwingenschlögl^*, C. Schuster

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the Fermi energy are mainly of Au 5d and S 3p symmetry, whereas contributions of C 2p states are very small. Hybridization between C 2p orbitals within the benzene substructure is strongly suppressed due to S-C bonding. In agreement with experimental findings, this corresponds to a significantly reduced conductance of the molecular contact.

Original language	English (US)
Pages (from-to)	100-103
Number of pages	4
Journal	Chemical Physics Letters
Volume	435
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.12.049
State	Published - Feb 12 2007
Externally published	Yes

Bibliographical note

Funding Information:
We thank U. Eckern and P. Schwab for fruitful discussions, and acknowledge financial support by the Deutsche Forschungsgemeinschaft within SFB 484.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2006.12.049

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title = "Electronic structure of the Au/benzene-1,4-dithiol/Au transport interface: Effects of chemical bonding",

abstract = "We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the Fermi energy are mainly of Au 5d and S 3p symmetry, whereas contributions of C 2p states are very small. Hybridization between C 2p orbitals within the benzene substructure is strongly suppressed due to S-C bonding. In agreement with experimental findings, this corresponds to a significantly reduced conductance of the molecular contact.",

author = "U. Schwingenschl{\"o}gl and C. Schuster",

note = "Funding Information: We thank U. Eckern and P. Schwab for fruitful discussions, and acknowledge financial support by the Deutsche Forschungsgemeinschaft within SFB 484.",

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doi = "10.1016/j.cplett.2006.12.049",

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T1 - Electronic structure of the Au/benzene-1,4-dithiol/Au transport interface

T2 - Effects of chemical bonding

AU - Schwingenschlögl, U.

AU - Schuster, C.

N1 - Funding Information: We thank U. Eckern and P. Schwab for fruitful discussions, and acknowledge financial support by the Deutsche Forschungsgemeinschaft within SFB 484.

PY - 2007/2/12

Y1 - 2007/2/12

N2 - We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the Fermi energy are mainly of Au 5d and S 3p symmetry, whereas contributions of C 2p states are very small. Hybridization between C 2p orbitals within the benzene substructure is strongly suppressed due to S-C bonding. In agreement with experimental findings, this corresponds to a significantly reduced conductance of the molecular contact.

AB - We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the Fermi energy are mainly of Au 5d and S 3p symmetry, whereas contributions of C 2p states are very small. Hybridization between C 2p orbitals within the benzene substructure is strongly suppressed due to S-C bonding. In agreement with experimental findings, this corresponds to a significantly reduced conductance of the molecular contact.

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DO - 10.1016/j.cplett.2006.12.049

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JF - Chemical Physics Letters

IS - 1-3

ER -

Electronic structure of the Au/benzene-1,4-dithiol/Au transport interface: Effects of chemical bonding

Abstract

Bibliographical note

ASJC Scopus subject areas

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