Computational study on stable structures, formation energies, and conductance of single benzene-dithiolate between two Au electrodes

Satoru Tanibayashi, Tomofumi Tada, Satoshi Watanabe, Kazunari Yoshizawa

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The stable atomic structures, formation energies, and conductance of single benzene-dithiolate between two facing gold electrodes are studied within the framework of density functional theory using a two-layered cluster model for the Au(111) surface of both electrodes. The computed conductance depends on both the adsorption site and the angle between the molecule and electrode surface. In the case where the molecule is perpendicular to the Au(111) surface, the expected value of conductance is strongly dominated by the configuration in which the molecule is adsorbed onto the electrodes at the fee site because of large differences in formation energies between fee and other configurations.

Original languageEnglish
Pages (from-to)7729-7731
Number of pages3
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
Volume44
Issue number10
DOIs
Publication statusPublished - Oct 11 2005

Fingerprint

energy of formation
Benzene
benzene
Electrodes
electrodes
Molecules
molecules
configurations
atomic structure
Density functional theory
Gold
gold
density functional theory
Adsorption
adsorption

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

Computational study on stable structures, formation energies, and conductance of single benzene-dithiolate between two Au electrodes. / Tanibayashi, Satoru; Tada, Tomofumi; Watanabe, Satoshi; Yoshizawa, Kazunari.

In: Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes, Vol. 44, No. 10, 11.10.2005, p. 7729-7731.

Research output: Contribution to journalArticle

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