Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2012-02-15
ACS Nano, 2012, 6 (3), pp 2779-2789
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
To appear in ACS Nano, 30 pages, 5 figures
Scientific paper
10.1021/nn300276m
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 factors and inter-electrode distance on the formation and structure of bridged molecules. We investigate the complex relationship between monolayer density and tip separation, finding that the formation of multi-molecule junctions is favored at low monolayer density, while single-molecule junctions are favored at high density. We demonstrate that tip geometry and monolayer interactions, two factors that are often neglected in simulation, affect the bonding geometry and tilt angle of bridged molecules. We further show that the structures of bridged molecules at 298 and 77 K are similar.
Cummings Peter T.
French William R.
Iacovella Christopher R.
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