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In this study, the density functional theory (DFT)-based Becke’s three parameter hybrid exchange functional and Lee–Yang–Parr correlation functional (B3LYP) and dispersion corrected B3LYP (B3LYP-D) calculations have been performed to predict the structure and stability of fullerene based endohedral sandwich complexes. The role of confinement on the structure of half-sandwich complex (i.e. (η 5...
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