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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Physical Review Barrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Physical Review B
Article . 2010 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
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First-principles study of 1,4-butanedithiol molecules and radicals adsorbed on unreconstructed Au(111) and Au(100)

Authors: A. Franke; E. Pehlke;

First-principles study of 1,4-butanedithiol molecules and radicals adsorbed on unreconstructed Au(111) and Au(100)

Abstract

Ongoing experimental research effort is devoted to further the understanding of the adsorption of dithiol molecules on gold surfaces with promising technological applications. To elucidate the subject from a theoretical perspective, we study the submonolayer adsorption of 1,4-butanedithiol molecules and radicals on the unreconstructed Au(111) and Au(100) surfaces using density-functional theory. From the calculated local energy minima the lowest-energy configurations are selected. The alkane chains are roughly parallel to the surface, such that two sulfur-gold adsorbate-substrate bonds can form. On the unreconstructed Au(100) surface dissociation of butanedithiol molecules into ${\text{H}}_{2}$ in the gas phase and butanedithiol radicals chemisorbed on the surface is energetically preferred. The two sulfur atoms of the radical adopt hollow-bridge-like positions. On the unreconstructed Au(111) surface the S-H bonds are predicted to be cleaved due to entropic effects. In the ground-state configuration the two sulfur atoms of the butanedithiol radical adopt an fcc hollow and an fcc hollow-bridge position on the surface. Hence, we expect butanedithiol radicals to be the prevailing adsorbed species on both investigated gold surfaces. STM-images of the ground-state configuration of butanedithiol radicals chemisorbed on Au(111) have been simulated within the Tersoff-Hamann model. They show elongated bright features above the location of the alkane chain. The long axis is slightly tilted with respect to the $⟨1\overline{1}0⟩$ directions. Finally, a semiempirical approach has been evaluated to investigate the effect of van der Waals interactions to the binding energies calculated within GGA-DFT.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
9
Average
Average
Top 10%
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