Theoretical analysis of the chemical activity of noble gas atoms in silicon

The possibility of formation of a chemical bond between noble gas atoms (Ne, Ar), ion-implanted into silicon, and matrix atoms is treated theoretically in a cluster representation using both, the scattered-wave Xα (SW-Xα) and complete neglect of differential overlap (CNDO/2) electronic structure methods. It is shown that the presence of noble gas atoms in the silicon lattice results in formation of inner valence molecular orbitals (MO) when Ar and Ne atoms interact with Si atoms. A theoretical analysis is made of the results of possible investigations of these structures by photoelectron spectroscopy measurements. (author)