COLL 504 |
| We use ab initio density-functional theory (DFT) to demonstrate for the first time the crucial role played by the STM/AFM tip in manipulating a molecule on a chemically active surface. By analysing adsorption sites, we predict all transition paths for the C60 molecule across the anisotropic Si(001) surface. We find tip-C60 bond formation across all simulated manipulation paths which affects the atomic-scale detail of the pivoting mechanism. Finally, we propose a dynamic model for AFM manipulation for vertically oscillating tip. We show that at some specific lateral tip positions the barrier for the molecule to pivot to another stable adsorption site is greatly reduced. The crucial role played by temperature and AFM electronics is discussed using combined virtual AFM and Kinetic Monte Carlo modelling, revealing manipulation signatures to be expected in real AFM experiment. |
|
Dynamics of Single Atoms, Molecules and Clusters on Surfaces
2:00 PM-5:00 PM, Wednesday, 13 September 2006 Sir Francis Drake -- Renaissance Room, Oral
Division of Colloid & Surface Chemistry |