Density Functional Theory of Chlorine-Bridged Platinum Complexes: Monomer, Chain, and Two-Leg Ladders

Abstract

Novel halogen-bridged platinum complexes, namely, their two-leg ladder versions, have been synthesized for the first time and their basic properties including optical spectra are now available. Motivated by this progress, we investigate chlorine-bridged systems by density-functional-theory calculations. Our scope is over various geometrical types such as a monomer, a single chain, and ladders. We treat not only ground states but also excited states, calculating optical conductivity spectra, which show features specific to the ladder systems. As a result of a comparison with the experimental spectra, an overall agreement is at least qualitatively attained and a new mechanism of hole photo-doping is proposed.