An ab initio study of a field-induced position change of a C60 molecule adsorbed on a gold tip

Recent I/V curve measurements suggest that C60 molecules deposited in gold nanojunctions change their adsorption configuration when a finite voltage in a 2terminal setting is applied. This is of interest for molecular electronics because a robust molecular transistor could be based on such junctions if the mechanism of the process is understood. We present density functional theory based plane wave calculations, where we studied the energetics of the molecule’s adsorption under the influence of an external field. Particular emphasis was placed on investigating a possible lightning rod effect which might explain the switching between configurations found in the experiments. We also analyze our results for the adsorption energetics in terms of an electrostatic expression for the total energy, where the dependence of the polarizability of the junction on the position of the C60 molecule was identified as a crucial property for the field induced change of adsorption site.