Density Functinal Theory Study Of The Combination Between C₆₀ Molecule And Metal Atom

This thesis has investigated the combination of metal atom with C6o molecule using density functional theory （DFT） calculations. The atoms under study include all alkali metal atoms, all alkali earth metal atoms, all p-electron metal atoms and most transition metal atoms. and metal atoms combination. It is found that Be, Mg, Zn, Cr, Hg cannot be combined with C₆₀ to form stable complex molecule. Other metal atoms can combine stably with C₆₀ through ionic and covalent bonds. For each complex molecule we provide the binding energy and the detail of bonding nature. Unified undersanding of the results is given on the bases of atomic electronegativities and atomic electron configurations. The results of this thesis have great significance to searching C₆₀-based hydrogen storage materials, can help to understand the superconducting mecharism of metal doped C₆₀ solids, also help to understand the interaction at C₆₀/metal interfaces.