43 citations · 160 across the 6 of their papers we have counts for
6 papers
Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires Using GPU Computing
William R. French, Amulya K. Pervaje, Andrew P. Santos +2
We perform a large-scale statistical analysis (> 2000 independent simulations) of the elongation and rupture of gold nanowires, probing the validity and scope of the recently propo…
Atomistic Simulations of Highly Conductive Molecular Transport Junctions Under Realistic Conditions
William R. French, Christopher R. Iacovella, Ivan Rungger +3
We report state-of-the-art atomistic simulations combined with high-fidelity conductance calculations to probe structure-conductance relationships in Au-benzenedithiolate(BDT)-Au j…
Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions
William R. French, Christopher R. Iacovella, Ivan Rungger +3
We report detailed atomistic simulations combined with high-fidelity conductance calculations to probe the structural origins of conductance fluctuations in thermally evolving Au-b…
Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions
William R. French, Christopher R. Iacovella, Peter T. Cummings
Using an updated simulation tool, we examine molecular junctions comprised of benzene-1,4-dithiolate bonded between gold nanotips, focusing on the importance of environmental facto…
The Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires
Christopher R. Iacovella, William R. French, Brandon G. Cook +2
We report comprehensive high-accuracy molecular dynamics simulations using the ReaxFF forcefield to explore the structural changes that occur as Au nanowires are elongated, establi…
The Influence of Molecular Adsorption on Elongating Gold Nanowires
William R. French, Christopher R. Iacovella, Peter T. Cummings
Using molecular dynamics simulations, we study the impact of physisorbing adsorbates on the structural and mechanical evolution of gold nanowires (AuNWs) undergoing elongation. We…