Effect of oxygen on structure and electronic properties of silicon nanoclusters Si n (n = 5, 6, 10, 18)

Abstract

Methods of the theory of electron-density functional and pseudopotentials are used for studying the effect of oxygen on the geometry and electronic structure of small silicon clusters Sin, (n = 5, 6, 10, 18). It is shown that the energy gap varies and, as a rule, decreases for such systems depending on the position and number of oxygen atoms.