4 research outputs found
Gold/Benzenedithiolate/Gold Molecular Junction: A Driven Dynamics Simulation on Structural Evolution and Breaking Force under Pulling
Dynamic
evolutions of molecular binding structures and breaking
forces of gold/thiolate molecular junctions under pulling are still
not well understood. We perform driven dynamics simulations to show
that there are essentially two distinct breaking force traces corresponding
to the Au–Au and Au–S bond ruptures. The latter is attributed
to the formation and breaking of an additional “–Au–SR–Au–”
unit in the molecular junction. The force histogram shows two force
quanta at 1.5 and 2.0 nN, corresponding to the Au–Au and Au–S
bond breaking. Our findings provide new molecular insights into the
gold–thiolate interactions. The intermediate metal–molecule–metal
binding structures could be used for further molecular transport calculations
Gold/Benzenedithiolate/Gold Molecular Junction: A Driven Dynamics Simulation on Structural Evolution and Breaking Force under Pulling
Dynamic
evolutions of molecular binding structures and breaking
forces of gold/thiolate molecular junctions under pulling are still
not well understood. We perform driven dynamics simulations to show
that there are essentially two distinct breaking force traces corresponding
to the Au–Au and Au–S bond ruptures. The latter is attributed
to the formation and breaking of an additional “–Au–SR–Au–”
unit in the molecular junction. The force histogram shows two force
quanta at 1.5 and 2.0 nN, corresponding to the Au–Au and Au–S
bond breaking. Our findings provide new molecular insights into the
gold–thiolate interactions. The intermediate metal–molecule–metal
binding structures could be used for further molecular transport calculations
Gold/Benzenedithiolate/Gold Molecular Junction: A Driven Dynamics Simulation on Structural Evolution and Breaking Force under Pulling
Dynamic
evolutions of molecular binding structures and breaking
forces of gold/thiolate molecular junctions under pulling are still
not well understood. We perform driven dynamics simulations to show
that there are essentially two distinct breaking force traces corresponding
to the Au–Au and Au–S bond ruptures. The latter is attributed
to the formation and breaking of an additional “–Au–SR–Au–”
unit in the molecular junction. The force histogram shows two force
quanta at 1.5 and 2.0 nN, corresponding to the Au–Au and Au–S
bond breaking. Our findings provide new molecular insights into the
gold–thiolate interactions. The intermediate metal–molecule–metal
binding structures could be used for further molecular transport calculations
Gold/Benzenedithiolate/Gold Molecular Junction: A Driven Dynamics Simulation on Structural Evolution and Breaking Force under Pulling
Dynamic
evolutions of molecular binding structures and breaking
forces of gold/thiolate molecular junctions under pulling are still
not well understood. We perform driven dynamics simulations to show
that there are essentially two distinct breaking force traces corresponding
to the Au–Au and Au–S bond ruptures. The latter is attributed
to the formation and breaking of an additional “–Au–SR–Au–”
unit in the molecular junction. The force histogram shows two force
quanta at 1.5 and 2.0 nN, corresponding to the Au–Au and Au–S
bond breaking. Our findings provide new molecular insights into the
gold–thiolate interactions. The intermediate metal–molecule–metal
binding structures could be used for further molecular transport calculations