Metallicity in individual MMX chains.
We present an ab initio study of the structural and electronic properties of the halogen-bridged MMX single polymer [Pt2(CH3CS2)4I]n and of various possible modifications of its sequence, in the framework of density functional theory. The computed band structure of the infinite regular polymer reveals a net metallic character; this evidence is compatible with the outcome of recent measurements done in the solid phase at room temperature. By taking the regular [Pt2(CH3CS2)4I]n polymer as our reference system, we analyzed the origin and the robustness of the metallic state along the chain with respect to a large set of geometrical and chemical perturbations of the subunits. In particular, we considered partial substitutions of the metal, halide, and dithiocarboxylate ligand subunits, as well as structural strain, defects, and magnetic effects. Our results demonstrate that the metallic character of single MMX chains is very resistant to a wide range of possible distortions that can occur in reality.
Calzolari
Arrigo
A
National Center on nanoStructures and bioSystems at Surfaces of INFM-CNR, Via Campi 213/A, 41100 Modena, Italy. arrigo.calzolari@unimore.it
Alexandre
Simone S
SS
Zamora
Felix
F
Di Felice
Rosa
R