Theoretical Study for Dynamics of Molecules Near Metal Surfaces

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The dynamical process of adsorbed atoms at surfaces is generally determined by the structure of the potential energy surface and the energy dissipation to the surface degrees of freedom. In the case of molecules having internal degrees of freedom such as rotation and vibration, those internal states undergo a change in the dynamical process at surfaces. Hence, the internal state excitation is also one of the main factors determining the dynamical process at surfaces. In this research, dynamical phenomena of molecules interacting with metal surfaces have been investigated from various viewpoints. 1. Friction coefficient of adatoms interacting with metal surfaces has been calculated with the aid of the Bethe Ansatz solution of the Anderson model. The many body effects on the friction coefficient have been clarified completely. 2. The energy dissipation of charged particles to the electronic system of metal surfaces has been investigated within the time-dependent Newns-Anderson model. The non-adiabatic effects have been clarified on the energy dissipation. 3. Thermal desorption spectra (TDS) of coadsorbed molecules have been calculated with the use of the Monte Carlo method for the lattice gas model. The effects of the pair interaction between adsorbed molecules on TDS have been clarified. 4. It has been found that characteristics of the potential energy surface, namely, the curvature of the reaction path, the height of the activation barrier and its position with respect to the curved region of the reaction path, influence strongly on the vibrational excitation of associatively desorbing hydrogen molecules and on the vibrationally assited sticking phenomenon. 5. Relationship between the reactivity of the surface and subsurface oxygen has been clarified through the investigation of the kinetic oscillation in the catalytic CO oxidation on Pd (110).