The behavior of single-molecule junctions predicted by atomistic simulations

Abstract

Molecular dynamic simulations in combination with energy minimizations are used in order to understand the basis of the novel experiments reported recently by Haiss et al. (W. Haiss, C. Wang, I. Grace, A.S. Batsanov, D.J. Schiffrin, S.J. Higgins, M.R. Bryce, C.J. Lambert, R.J. Nichols, Nature Mater. 5 (2006) 995). Our model suggests that single-molecule junctions produced by the trapping method can be reached when the STM tip - substrate surface separation is smaller than 8 Å. Additionally, our model predicts that the effect of the electric field on the attachment/detachment process can be neglected. © 2009 Elsevier B.V. All rights reserved.