CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and Energetics

CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and Energetics

Encapsulations of carbon dioxide into <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mn>2</mn></msub></semantics></math></inline-formula>(22)-<...

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Bibliographic Details
Main Authors:	Zdeněk Slanina, Filip Uhlík, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz
Format:	Article
Language:	English
Published:	MDPI AG 2025-01-01
Series:	Inorganics
Subjects:	metallic and non-metallic endohedrals fullerene encapsulation stability calculations theory–experiment comparison
Online Access:	https://www.mdpi.com/2304-6740/13/1/19
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Summary:	Encapsulations of carbon dioxide into <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mn>2</mn></msub></semantics></math></inline-formula>(22)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>84</mn></msub></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mrow><mn>2</mn><mi>d</mi></mrow></msub></semantics></math></inline-formula>(23)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>C</mi><mn>84</mn></msub></mrow></semantics></math></inline-formula> fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msup><mi mathvariant="normal">G</mi><mo>*</mo></msup></mrow></semantics></math></inline-formula> approach corrected for the basis set superposition error evaluated by the counterpoise method. The resulting encapsulation energy for <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>CO</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>@<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mn>2</mn></msub></semantics></math></inline-formula>(22)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">C</mi><mn>84</mn></msub></mrow></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>CO</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>@<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mrow><mn>2</mn><mi>d</mi></mrow></msub></semantics></math></inline-formula>(23)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">C</mi><mn>84</mn></msub></mrow></semantics></math></inline-formula> amounts to substantial values of −14.5 and −13.9 kcal/mol, respectively. The energy gain is slightly larger than for CO@<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">C</mi><mn>60</mn></msub></mrow></semantics></math></inline-formula>, already synthesized with a high-temperature and high-pressure treatment—so that a similar preparation of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>CO</mi><mn>2</mn></msub><msub><mrow><mo>@</mo><mi mathvariant="normal">C</mi></mrow><mn>84</mn></msub></mrow></semantics></math></inline-formula> could be possible. The calculated rotational constants and IR vibrational spectra are presented for possible use in detection. The stability of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow><mo>(</mo><msub><mi>CO</mi><mn>2</mn></msub><mo>)</mo></mrow><mn>2</mn></msub></semantics></math></inline-formula><inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mo>@</mo><mi mathvariant="normal">C</mi></mrow><mn>84</mn></msub></mrow></semantics></math></inline-formula> is also briefly discussed.
ISSN:	2304-6740