Improved parameterization of non-conventional tight-binding method for simulation of silicon nano clusters

This work presents an improved parameterization of non-conventional tight-binding method for simulation of silicon clusters. In the framework of tight-binding approximation and the same parameterization scheme we have been able for the first time to calculate four properties (cohesive energy, geometry, ionization potentials, electronic affinities) of small silicon clusters Sin (n≤ 7) with accuracy that comparable with that of first-principles calculations. In whole, our results are in better agreement with the experimental data than those of first-principles calculations. (author)