(587b) A Computational Study of the Formation of Realistic Nanoelectronic Junctions

Molecular transport junctions represent a class of complex nanodevices that exhibit promising features for electronic applications. The behavior of these junctions may be strongly influenced through the dynamics that occur at the atomic scale. We present results, obtained via molecular simulation, which investigate the formation of Au-benzenedithiolate-Au nanojunctions. Using a set of recently developed potentials for describing Au-Au and Au-thiolate interactions [1,2], realistic results for self-assembled structures occurring between two flat Au (111) surfaces and ruptured Au nanowire tips will be presented. The simulations are performed within the framework of a hybrid molecular dynamics/semi-grand Monte Carlo scheme for open systems that can accommodate diversity in bonding sites on Au surfaces.

[1] Pu, Qing, Leng, Yongsheng, Tsetseris, Leonidas, Park, Harold S., Pantelides, Sokrates T., and P. T. Cummings, J. Chem. Phys., 126, 144707 (2007).

[2] Leng, Y.S., Dyer, P. J., Kristic, P. S., Harrison, R. J., and P. T. Cummings, Mol. Phys., 105, 2-3, 293-300 (2007).