The behavior of single-molecule junctions predicted by atomistic simulations

J. A. OLMOS ASAR; E. P. M. LEIVA; M. M. MARISCAL

ELSEVIER

Año: 2009 vol. 11 p. 987 - 987

olecular dynamic simulations in combination with energy minimizations are used in order to understandthe 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 bereached when the STM tip – substrate surface separation is smaller than 8 Å. Additionally, our model predictsthat the effect of the electric field on the attachment/detachment process can be neglected.