Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations.

The electrical conductivities and plausible charge-ordering states in the room temperature (r.t.) phase for MMX chains [Ni(2)(dta)(4)I](∞) and [Pt(2)(dta)(4)I](∞) (dta = CH(3)CS(2)(-)) have been analyzed with periodic density functional theory (DFT) and correlated ab initio calculations combined with the effective Hamiltonian theory.