Molecular modelling of the chemical interaction of atoms and molecules with a surfaces

The modelling of a surface as an assembly of moving atoms interacting with one another and with an incident particle is examined. Both dynamic methods for the modelling of a surface (for short times) and probability methods (for long times) are analysed. The Massey adiabaticity criterion has been used to determine the regions of applicability of the methods of molecular dynamics. Within the framework of probability methods, the chemical bond is described with the aid of Harrison's generalised periodic system of the elements. Together with the general modeling problems, the reconstruction of the surface, physical and chemical sorption, as well as the modification of the surface and of its morphology as a result of the multiple repetition of elementary processes (precipitation, etching, corrosion) are discussed. The bibliography includes 169 references.