INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
artículos
Título:
The behavior of single-molecule junctions predicted by atomistic simulations
Autor/es:
J. A. OLMOS ASAR; E. P. M. LEIVA; M. M. MARISCAL
Revista:
ELECTROCHEMISTRY COMMUNICATIONS
Editorial:
ELSEVIER SCIENCE INC
Referencias:
Año: 2009 vol. 11 p. 987 - 989
ISSN:
1388-2481
Resumen:
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.