La2C2@D5(450)-C100: Calculated High Energy Gain in Encapsulation

Zdeněk Slanina; Filip Uhlík; Takeshi Akasaka; Xing Lu; Ludwik Adamowicz

doi:10.3390/inorganics12070196

Inorganics (Jul 2024)

La2C2@D5(450)-C100: Calculated High Energy Gain in Encapsulation

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 Prague, 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

DOI: https://doi.org/10.3390/inorganics12070196
Journal volume & issue: Vol. 12, no. 7
p. 196

Abstract

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The structure and energetics of the clusterfullerene La2C2@D5(450)-C100 are calculated at the B3LYP/6-31G*∼SDD level (including counterpoise correction for the basis set superposition error), and the observed features are confirmed. Its stability is explained by substantial energy gain connected with the encapsulation, viz. 140 kcal/mol per atom of the encapsulate, actually higher than previously found for comparable systems.

Published in Inorganics

ISSN: 2304-6740 (Online)
Publisher: MDPI AG
Country of publisher: Switzerland
LCC subjects: Science: Chemistry: Inorganic chemistry
Website: http://www.mdpi.com/journal/Inorganics

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