Intrinsic surface atom manipulations in STM and AFM

State-of-the-art first-principles simulations are performed to investigate the possibility of using a tungsten tip in atomic force microscopy (AFM) as a mechanical tool to manipulate the surface atoms of Si(100). Calculations of total energy and electronic structure are used to study the energetics and bonding properties associated with the tip and surface for a variety of atomic configurations. The results predict that under certain protocols the tip can be used effectively to flip dimers on the surface, from one buckled configuration to another, reversibly, and without inducing damage to either the intrinsic surface or the tip. This leads directly to the exciting possibility of using the intrinsic (100) surface of silicon as an ultra-high memory storage device approaching the ultimate limit of one bit of data per atom.