CO2@C84: DFT Calculations of Structure and Energetics

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Encapsulations of carbon dioxide into D2(22)-C84 and D2d(23)-C84 fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+G* approach corrected for the basis set superposition error evaluated by the counterpoise method. The resulting encapsulation energy for CO2@D2(22)-C84 and CO2@D2d(23)-C84 amounts to substantial values of −14.5 and −13.9 kcal/mol, respectively. The energy gain is slightly larger than for CO@C60, already synthesized with a high-temperature and high-pressure treatment—so that a similar preparation of CO2@C84 could be possible. The calculated rotational constants and IR vibrational spectra are presented for possible use in detection. The stability of (CO2)2@C84 is also briefly discussed.