TY - JOUR
T1 - Pulling Monatomic Gold Wires with Single Molecules
T2 - An Ab Initio Simulation
AU - Krüger, Daniel
AU - Fuchs, Harald
AU - Rousseau, Roger
AU - Marx, Dominik
AU - Parrinello, Michele
PY - 2002
Y1 - 2002
N2 - Car-Parrinello molecular dynamics simulations demonstrate that pulling a single thiolate molecule anchored on a stepped gold surface does not preferentially break the sulfur-gold chemical bond. Instead, it is found that this process leads to the formation of a monoatomic gold nanowire, followed by breaking a gold-gold bond with a rupture force of about 1.2 nN. The simulations also indicate that previous single-molecule thiolate-gold and gold-gold rupture experiments both probe the same phenomenon, namely, the breaking of a gold-gold bond within a gold nanowire.
AB - Car-Parrinello molecular dynamics simulations demonstrate that pulling a single thiolate molecule anchored on a stepped gold surface does not preferentially break the sulfur-gold chemical bond. Instead, it is found that this process leads to the formation of a monoatomic gold nanowire, followed by breaking a gold-gold bond with a rupture force of about 1.2 nN. The simulations also indicate that previous single-molecule thiolate-gold and gold-gold rupture experiments both probe the same phenomenon, namely, the breaking of a gold-gold bond within a gold nanowire.
UR - http://www.scopus.com/inward/record.url?scp=0038206392&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.89.186402
DO - 10.1103/PhysRevLett.89.186402
M3 - Article
AN - SCOPUS:0038206392
SN - 0031-9007
VL - 89
JO - Physical Review Letters
JF - Physical Review Letters
IS - 18
ER -