Endohedral fullerene complexes energy

ELF Bifurcation Values, HOMO-LUMO Gap (H-L) and Inclusion Energies of the Analyzed Endohedral Cation-Fullerene Complexes... 

Molecular dynamic calculations (on the basis of the semiempirical MNDO force field) were performed for two mutual orientations of a fullerene molecule and the direction of the implanting atom (Fig. 4a). Fig. 4b shows the dependence of the threshold energy of formation of the endohedral complex C C6o (vertical axis) for Orientation I. The obtained results show that the process of formation of endohedral complex proceeds as follows. The implanting atom passes a central part of a five-member (or six-member) ring, cavity of cluster, and is reflected from an opposite side of a cluster. This process continues since the basic part of kinetic energy is not transferred into the vibrational energy of a molecule. The vertical lines of Fig. 4 correspond to the head-on collisions of the implanting atom with the atoms of the five-member face of a molecule. At the top level of Fig. 4 the isolines of the same surface are presented. 

Fig. 7 and Tables 4 and 5 summarize the optimized geometry and energy parameters for the C C ) complex. Two different sites (Type A and Type B) for the endohedral carbon atom were found. The first position is near the center of the five-member faces of the fullerene molecule, while the second one is slightly shifted fixjm the center of the six-member face in the direction of the neighboring five-member face (the B3LYP/6-31G(d) level of theory). 

Hesseimann A, Korona T (2011) On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT plus Disp methods for the interaction energies of endohedral complexes of the Cgo fullerene with a rare gas atom. Phys Chem Chem Phys 13 732-743... 

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