The Calculated Structure and Energetics of (CO2)2@C84
Abstract
Calculations are presented for the encapsulation of two CO2 molecules in the most common C84 fullerenes, producing (CO2)2@D2(22)-C84 and (CO2)2@D2d(23)-C84. The calculations are performed at the DFT M06-2X/6-31+G* level with the BSSE correction. The encapsulation energy for (CO2)2@D2(22)-C84 and (CO2)2@D2d(23)-C84 is calculated as −4.9 and −5.6 kcal/mol, respectively. The encapsulation of two CO2 molecules is attractive, though the energy gain is, owing to a steric hindrance, smaller than previously found for the encapsulation of one CO2. The IR vibrational spectra are presented, too.
Fields of Study & Subjects
Fullerene Chemistry and Applications
Advanced Chemical Physics Studies
Boron and Carbon Nanomaterials Research
Publication details
- Journal / source
- Inorganics
- Volume
- 14
- Issue
- 2
- Pages
- 51–51
- Publication date
- 10 February 2026
- Language
- EN