La<sub>2</sub>C<sub>2</sub>@<i>D</i><sub>5</sub>(450)-C<sub>100</sub>: 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
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.
