Pulling monatomic gold wires with single molecules: An ab initio simulation

Daniel Krüger, Harald Fuchs, Roger Rousseau, Dominik Marx, Michele Parrinello

Research output: Contribution to journalArticle

163 Citations (Scopus)

Abstract

Rupture simulations of a thiolate on gold which display unrelated phenomena such as dramatic reconstructions close to chemisorption sites at defects, the formation of monoatomic gold nanowires upon enforced pulling, and the stability of such wires in the presence of thermal fluctuations were shown. Among the key issues for more detailed investigations could be the exploration of different adsorption sites, larger surface slabs, and longer molecular dynamics runs upon the length of the extracted wire. This paper offers a unified and coherent view of experiments that probe various thilate-gold or gold-gold rupture processes by force spectroscopy and the similar rupture forces involved.

Original languageEnglish
JournalPhysical Review Letters
Volume89
Issue number18
Publication statusPublished - Oct 28 2002

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pulling
wire
gold
molecules
simulation
chemisorption
slabs
nanowires
molecular dynamics
adsorption
probes
defects
spectroscopy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Pulling monatomic gold wires with single molecules : An ab initio simulation. / Krüger, Daniel; Fuchs, Harald; Rousseau, Roger; Marx, Dominik; Parrinello, Michele.

In: Physical Review Letters, Vol. 89, No. 18, 28.10.2002.

Research output: Contribution to journalArticle

Krüger, D, Fuchs, H, Rousseau, R, Marx, D & Parrinello, M 2002, 'Pulling monatomic gold wires with single molecules: An ab initio simulation', Physical Review Letters, vol. 89, no. 18.
Krüger, Daniel ; Fuchs, Harald ; Rousseau, Roger ; Marx, Dominik ; Parrinello, Michele. / Pulling monatomic gold wires with single molecules : An ab initio simulation. In: Physical Review Letters. 2002 ; Vol. 89, No. 18.
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