On the Possibility of Ferromagnetism in Nanosized CuCl2

Abstract

Copper chloride consists of parallel chains of CuCl2. The chains are sufficiently far apart such that the electronic and magnetic properties of CuCl2 have been approximated as arising from isolated chains. Density functional theory using the LANL2DZ/6-31G* basis set has been used to calculate the total energy of CuCl2 chains having nanometer length. The calculations, which are performed as a function of chain length, predict that chains having ferromagnetic order have a lower energy than chains with no order. Calculations of the band gap as a function of length for the ferromagnetic chains indicate that chains greater than 6 nm may be semiconducting suggesting that nanosized CuCl2 chains have the potential to be magnetic semiconductors.