Interactions of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Na</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>dimer with a<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>molecule

TL;DRAbstract

The interactions of the ${\mathrm{Na}}_{2}$ dimer with a ${\mathrm{C}}_{60}$ molecule are examined by considering endohedral and exohedral complexes. Five different sites for the adsorbate are investigated: fivefold, threefold, long bond, short bond, and on top. Two orientations of the dimer with respect to the symmetry axes of the fullerene, parallel and perpendicular, were considered. The ground-state electronic configuration for both the endohedral ${\mathrm{C}}_{60}$${\mathrm{Na}}_{2}$ and the exohedral ${\mathrm{C}}_{60}$${\mathrm{Na}}_{2}$ complexes is found to be a triplet. The largest adsorption energy was found for the on-top (T) adsorption in the endohedral ${\mathrm{C}}_{60}$${\mathrm{Na}}_{2}$ complex. All the endohedral complexes were found to be stable against fragmentation into the three important dissociation channels, including the dissociation into a Na atom and a ${\mathrm{C}}_{60}$Na fragment. The relative stabilities of the different complexes were related to their

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