The problem of the CO dissociation on Mo(110) has been addressed by means of temperature-programmed desorption (TPD) and density-functional (DFT) calculations. The TPD spectra show a first-order CO desorption, which indicates the desorption from a "virgin" state, not a recombinative form of...

Adsorbed hydrogen layers on the Mo(110) surface have been investigated both experimentally by temperature programmed desorption (TPD) method and theoretically by means of DFT-based optimization of surface structures. We suggest a novel microscopic model of the associative hydrogen desorption,...

The surface concentrations and concentration depth profiles to the (110) surface of an Au75Pd25 alloy is studied by modified analytical embedded atom method (MAEAM) with the Monte Carlo simulations. The results indicate that Au enriched in the two topmost layers, but depleted in the third layer....

Monte Carlo simulations of the kinetics of migration and coalescence of nm-sized metal particles on a uniform surface and a surface with traps in the physically reasonable case when the diffusion coefficient of particles varies inversely as the fourth power of the particle size are presented....