Application of the Package SIESTA to Linear Models of a Molecular Chromium-Based Ring

Abstract

We investigate for the first time the electronic and magnetic properties of the linear models of Cr8F8(Piv)16 molecular ring using the SIESTA package.In the first step the proper values of the SIESTA parameters and the optimal basis set needed for the convergence of the total energy are established.Next the estimates of the magnetic coupling J confirming the previous density functional theory calculations are presented.