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.