Abstract
We present the results of calculations performed to simulate the process of atomic scale imaging with the noncontact atomic force microscope that explicitly take into account thermally induced dynamical processes occurring at the surface in real time, using a different multiscale method. Two model defect systems are studied atomistically: a Pd atom adsorbed on MgO (001) which can diffuse across the surface, and a water molecule adsorbed on the Ce O2 (111) surface which can rotate about an oxygen atom. Each of these processes is evolved in real time using a kinetic Monte Carlo method, while simultaneously being imaged using a virtual atomic force microscope which performs a simulation of the entire instrumentation. The results of these simulations show how dynamical processes can significantly change the contrast seen in noncontact atomic force microscope images and that mobile defects present on the surface may not be visible in the image. © 2007 The American Physical Society.