Seminarium "Teoria i Modelowanie Nanostruktur"

A simulation scheme capable to determine structural and electronic properties of two-dimensional hexagonal C-B-N alloys will be presented. We combine multi-scale modeling methods, such as Bond Order Empirical Potential, Monte Carlo Metropolis method, Tight Binding method, as well as ab initio computational tools for validation of the results. The developed method should allow for handling big systems containing thousands of atoms. Overview of current results and plans for further development of the code will be shown.