Tip models and force definitions in molecular dynamics simulations of scanning force microscopy

The definition of the time varying force on a tip with internal degrees of freedom in atomistic molecular dynamics (MD) simulations of scanning force microscopy experiments is discussed. We show that the static expression for the tip force is inadequate for calculating force fluctuations within the MD simulations and suggest a different method of calculating the tip force. By studying the size of tip force fluctuations for different tip models and various tip positions with respect to the surface, we demonstrate that the new method works equally well in both static and dynamic cases. © 2003 Elsevier B.V. All rights reserved