Abstract
For a set of fcc metals, our total energy calculations based on many body potentials show that activation barriers for lateral manipulation of an adatom at a step edge depend on the tip/substrate composition. Of the six homogeneous systems studied, manipulation on stepped Ag(111) showed the lowest energy barrier for adatom hopping toward the tip, although the relative probability for this process was largest on Cu(111). For a representative Cu/Pt heterogeneous system, we find lateral manipulation of a Pt adatom along a step on Pt(111) by a Cu(100) tip to be energetically much less favorable than the reverse case of a Cu adatom manipulated by a Pt(100) tip. In the case of vertical manipulation, atomic relaxations of the tip and its neighboring atoms are found to be prominent and tip-induced changes in the bonding of the adatom to its low coordinated surroundings help explain the relative ease with which an adatom next to a step edge or a kink site may be pulled as compared to that on a flat surface.
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