CALCULATIONS ON SELECTED CHARGED SYSTEMS OF INTEREST IN FULLERENE-BASED SUPERCONDUCTIVITY

摘要

Since the discovery of the fullerene-based superconductivity in with the critical temperature T_c of 18 K, fullerene derivatives have been of focused interest of the superconductivity research. Although there is no generally accepted theory of the fullerene-based superconductivity, quantum-chemical computations can be of a considerable use in the research. Very recently, fullerene-based superconductivity has been reported at much higher transition temperatures (even T_c of 117 K) when C_(60) single crystals are intercalated with simple halogen derivatives of methane. The present report deals with computations of three related systems C_(60) & Li, C_(60) & CHCl_3 or C_(60) & CHBr_3. Various aspects of their molecular and electronic structure are discussed.