The Interaction Between Fullerene And Atom

1. In order to study the interaction between Ca and C₇₄ cage, density functional theory at B3LYP and GGA level are applied to calculate the vibration frequency, potential energy surface(PES) and intrinsic reaction coordinate(IRC). The plot of the wave numbers of the metal vs. cage Raman mode at about 150 cm^-1 versus the square root of the reciprocal mass of the enclosed metal of the Ca@C₇₄(calculated), Eu@C₇₄, Sr@C₇₄, Ba@C74(experiment), shows a linerar function. This indicates a nearly identical force constant between the metal ion and the charge cage. The PES result shows there are three equivalent minimum and three equivalent transitional states. The IRC result predicts that the transformation is one step mechanism between two minimum and can occur at room temperature.2. In order to study the structural and electronic properties of endohedral fullerene Be@C₇₀, density functional theory at B3LYP level is applied to optimize the geometry and calculate the potential energy surface, LUMO-HOMO, electron affinity, ionization potential and Mulliken population. The results show that Be atom occupies the center of the fullerene cage and approximately keeps its atomic electronic configuration and the interaction between the Be atom and the fullerene cage turns out to be repulsive.3. In order to study the interaction between T_d-C₅₆ and X(X=H, F), density functional theory at B3LYP level is applied to optimize the geometry, the transition states and reaction pathways in which X transfer reactions between different key points T_d-C₅₆ representative patch. In addition, the binding energies are also calculated. The results of the isomers optimized mostly depend on the topology structure and there is little relation with the H, F atoms. The binding energy calculations suggest that T_d-C₅₆X₄ is the most stable hydrogen and fluorine adducts. The intrinsic reaction coordinates (IRCs) show that the transformation is one step mechanism between two isomers and can't occur at room temperature.4. Hydrogen, fluorine and chlorine addition reactions with D_6h-C₃₆ have been investigated by the density function theory method at B3LYP/6-31G(d) level. The interaction potential between C₍36 and atom X(X=H, F, Cl) shows that there are three possible stable isomers of D_6h-C₃₆X(X=H, F, Cl). In addition, the transition states, as well as reaction pathways of X transfer reactions between different key points are given to explore the possible reaction mechanism.