Search

Growing perfect monatomic chains on surfaces is generally a hard task since it depends strongly on the experimental conditions and on the species used as templates or adsorbates. In the present study, the growth of Co and Ag monatomic wires on a Pt(9 9 7) vicinal surface is investigated over a large range of temperature. A semi-empirical potential is used to extract the main diffusion barriers responsible for the growth of Co and Ag wires on the Pt(9 9 7) vicinal surface. Kinetic Monte Carlo simulations are performed to investigate the wire formation at step-edges. We show that step decoration occurs at 150 K for Ag and at temperatures higher than 250 K for Co in agreement with growth experiments. If no interdiffusion is taken into account, Co and Ag behave similarly and perfect wires form between 150 and 500 K for Ag and between 300 and 500 K for Co. In the case of Co, an exchange mechanism leading to interlayer diffusion at step-edges is shown to strongly influence the temperature range for which the perfect wires are observed. An activation barrier of 0.65 eV for this mechanism is found to be adequate to reproduce the experimental features observed by Gambardella et al. [P. Gambardella, M. Blanc, L. Burgi, K. Kuhnke, K. Kern, Surf. Sci., 449 (2000) 93]. At higher temperatures, above 500 K, detachment from steps strongly hinders the wire formation at step feet. As a main conclusion, the exchange diffusion barrier can be extracted directly from the comparison between observation of step decoration and numerical simulations.

The influence of a static scanning tunneling microscope (STM) tip on the diffusion of xenon atoms adsorbed on a Cu(1 1 0) stepped surface is studied. Semi-empirical potentials for the Xe–surface interaction and a N-body energy based method for the Xe–tip contribution are used to calculate the adsorption energy of adsorbates in the STM junction. First, we analyse the variation of this energy when the adatom is placed near a step edge and for different tip positions. When the tip is situated in the neighbourhood of the step edge, the Ehrlich–Schwoebel barrier experienced by the adatom is lowered. This opens a specific diffusion channel, allowing a possible crossing of the step edge. Second, through a kinetic Monte Carlo approach coupled to the elastic scattering quantum chemistry method, the noisy tunneling current created by the random motion of diffusing atoms in the vicinity of the tip can be analyzed. We show that, by counting the number of diffusion events, we can determine effective barriers related to the most dominant processes contributing to the diffusion at a particular temperature. We also demonstrate that the interaction mode of the tip (attractive or imaging) greatly modifies the diffusion processes.

Recent results on the stability of adsorption sites and on the equilibrium configuration of NH 3 and H 2 O molecules adsorbed on H-terminated Si(111) are used to determine the translational and orientational motions of these admolecules. The analysis of the corresponding quantum levels is a preliminary and necessary step for a further study of the dynamical processes connected to the sticking, surface diffusion and desorption of these molecules. First results allow us to discuss some aspects of the adsorption—desorption mechanisms.