Acta Physica Polonica A
118, 5
2010
A1
Published while none of the authors were employed at the CMM
Abstract
We investigate for the first time the electronic and magnetic properties of the linear models of Cr(8)F(8)(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.