Molecular designing analysis of a new superconducting metal dithiolene complex

Abstract

The map of the intermolecular overlap integrals(S) of the lowest unoccupied molecular orbital(LUMO) of Ni(dmit)2 was calculated by varying the intermolecular configuration parameters in order to examine the dimensionality of the electronic band structure of the molecular conductors based on Ni(dmit)2. Despite the similarity of the molecular structure between Ni(dmit)2 and BEDT-TTF, the intermolecular transverse interaction of Ni(dmit)2 becomes very weak. Although the crystal structure of a new molecular superconductor (TTF)[Ni(dmit)2]2 exhibits the three-dimensional (3-D) sulfur network, its tight-binding band calculation gives a strongly 1-D band.