Noble gas endohedral complexes of carbon(60) buckminsterfullerene

[摘要] Equilibrium geometries and binding energies (corrected for basis set superposition error) of single and multiple noble gas atom complexes of C$sb{60}$ are calculated at DFT and MP2 levels of theory using basis sets including polarization functions. B3LYP and MP2 give similar van der Waals dispersion interactions, predicting repulsive energies for the He and Ne complexes of about 1 kcal/mol, and higher energies for the larger noble gas atom complexes. As expected, C$sb{60}$ is resilient to deformation in all cases studied, with the geometry of the fullerene cage barely affected by the presence of multiple noble gas atoms inside.

[发布机构] Rice University

[效力级别] chemistry