Theoretical study of the properties of adsorbed oxygen complexes on a Si(100) surface

The results from quantum-chemical calculations of the properties of adsorbed oxygen complexes on a Si(100) surface are presented. Semi-empirical MNDO quantum-chemical modeling, implemented in the MOPAC software package, is used to model the physicochemical properties and estimate the energy parameters. The dependences of the total energy of the silicon cluster-oxygen system are calculated in dependence on the location of oxygen in the Si(100) surface layer, and the geometrical and electron characteristics of the equilibrium states of a cluster with adsorbed oxygen.