CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and Energetics
Zdeněk Slanina,
Filip Uhlík,
Takeshi Akasaka,
Xing Lu,
Ludwik Adamowicz
Affiliations
Zdeněk Slanina
Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA
Filip Uhlík
Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Albertov 6, 128 43 Praha 2, Czech Republic
Takeshi Akasaka
State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material, Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
Xing Lu
State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material, Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
Ludwik Adamowicz
Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA
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.
