Molecular Switch on a Metal Surface

We report a theoretical study for the conformational switching of molecules on Au(111) surface in the presence of an applied electric field. Ab initio calculations for N-(2-mercaptoethyl)benzamide indicate that this molecule, when adsorbed, can exist as two stable conformers of nearly equal energies, but the dipoles point in reverse directions with respect to the surface. An electric field can be used to "switch" one conformer to the other, and during this process, there is an abrupt change in the height of the molecule from the surface. This change is expected to cause a conductance switching in the system. Further calculations for N-(2-mercaptoethyl)-4-phenylazobenzamide suggest that the experimentally observed phase switching of this molecule is associated with a conformational change accompanied by dipole reversal.