What question did this study set out to answer?

This research aims to explore the encapsulation of two carbon dioxide (CO2) molecules within C84 fullerenes.

February 12, 2026Inorganics0 citationsOpen Access

The Calculated Structure and Energetics of (CO2)2@C84

ZSZdeněk SlaninaUniversity of Arizona FUFilip UhlíkCharles University TATakeshi AkasakaHuazhong University of Science and Technology

Key Points

This research aims to explore the encapsulation of two carbon dioxide (CO2) molecules within C84 fullerenes.
Performed DFT M06-2X/6-31+G* calculations
Included BSSE correction
Calculated encapsulation energies for (CO2)2@D2(22)-C84 and (CO2)2@D2d(23)-C84
Analyzed IR vibrational spectra
Encapsulation energy for (CO2)2@D2(22)-C84 is −4.9 kcal/mol
Encapsulation energy for (CO2)2@D2d(23)-C84 is −5.6 kcal/mol
Encapsulation of two CO2 molecules shows steric hindrance effects leading to lower energy gain than single CO2 encapsulation

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.

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