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

Abstract

We report theoretical results predicting the atomic manipulation of a silver atom on a Si(001) surface by a scanning probe tip, and providing several new insights about the manipulation phenomena. A molecular mechanics technique has been used, the system being described by a quantum chemistry method for the short-range interactions and an analytical model for the long-range ones. Taking into account several shapes, orientations, and chemical natures of the scanning tip, we observed four different ways to manipulate the deposited atom in a constant-height mode. In particular, the manipulation is predicted to be possible with a Si(111) tip for different tip shapes and adatom locations on the silicon surface. The calculation of the forces during the manipulation revealed that specific variations can be associated with each kind of process. These force signatures, like the tip height signatures observed in STM experiments, could be used to deduce the process involved in an experiment. Finally, we present preliminary results about the manipulation in constant-force mode.

Long Jumps of an Organic Molecule Induced by Atomic Force Microscopy Manipulation

“…Especially, this holds true for the manipulation of large organic molecules, which could potentially serve as building blocks for functional artificial nanostructures but make manipulation experiments challenging due to their large number of external and internal degrees of freedom typically resulting in complex patterns of motion induced by the tip‐molecule forces . Although possible mechanisms of NC‐AFM manipulation were studied extensively by theoretical calculations, the lack of reliable experimental data for a comparative analysis hampers the detailed understanding of the underlying processes . Another important aspect is that the processes involved in NC‐AFM manipulation are most likely different from the well‐known STM based manipulation since no continuous contact between the oscillating tip and the surface particle can be maintained.…”

Manipulation ofC60on theSi(001)surface: Experiment and theory

“…Manipulation of single atoms using SPM ͑scanning probe microscopy͒ has been modeled theoretically ͑see Ref. 6 and references therein͒. There are also many studies on diffusion of adatoms on surfaces ͑see, e.g., Ref.…”

Controlled Manipulation of Atoms in Insulating Surfaces with the Virtual Atomic Force Microscope

“…Unlike in previous works [8,9], we treat this event statistically and explicitly take into account that the probability of each jump depends on temperature, the barrier height (and therefore the tip height), and the tip velocity. For a given temperature, cantilever approach velocity and cantilever oscillation frequency, the distribution and expectation value of the point in time at which this jump occurs is determined via a kinetic Monte Carlo method [21].…”

“…Very recently lateral atomic manipulation has been achieved using this technique on semiconductor surfaces [5][6][7]. Atomistic mechanisms of AFM manipulation of adsorbed atoms [8] and defects [9] have been simulated; however, these static calculations only determined potential energy surface (PES) for the manipulation of a species during a single approach of the tip. In this Letter we go further and consider the process of manipulation dynamically and at several temperatures.…”