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We report theoretical results predicting the atomic manipulation of a silveratom on a Si(001) surface by a scanning probe tip, and providing insight intothe manipulation phenomena. A molecular mechanics technique has been used, thesystem being described by a quantum chemistry method for the short-rangeinteractions and an analytical model for the long-range ones. Taking intoaccount several shapes, orientations, and chemical natures of the scanning tip,we observed four different ways to manipulate the deposited atom in aconstant-height mode. In particular, the manipulation is predicted to bepossible with a Si(111) tip for different tip shapes and adatom locations onthe silicon surface. The calculation of the forces during the manipulationrevealed that specific variations can be associated with each kind of process.These force signatures, such as the tip height signatures observed in scanningtunneling microscope experiments, could be used to deduce the process involvedin an experiment. Finally, we present preliminary results about themanipulation in constant-force mode.

Theory of single atom manipulation with a scanning probe tip: Force signatures, constant-height, and constant-force scans