Surface patterning by atomically-controlled chemical forces: molecular dynamics simulations

The use of atomically-controlled reactive chemical forces via modified scanning-probe microscope tips provides a potentially powerful way of building nanodevices. In this work, we use atomistic simulations to explore the feasibility of one such system, namely the selective abstraction of hydrogen from a diamond surface using a tip with a chemisorbed ethynyl radical. We characterize reaction rates and energy flow at the tip, and conclude that they are sufficiently fast to make this approach feasible. We propose a novel tip design to perform the abstraction without inadvertently damaging the surface or probe tip.