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Calculated Equilibrium Populations of Ti2C2@C82 Isomers
Affiliation
Department of Chemistry and Biochemistry, University of ArizonaIssue Date
2023-08-09Metadata
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Institute of PhysicsCitation
Zdeněk Slanina et al 2023 ECS J. Solid State Sci. Technol. 12 081001Rights
© 2023 The Author(s). Published on behalf of The Electrochemical Society by IOP. This is an open access article distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License.Collection Information
This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.Abstract
High-temperature equilibrium relative populations of two Ti2C2@C82 isomers isolated recently are treated by quantum-chemical calculations, viz. endohedrals with the C s (c);6-C82 and C 3v (b);8-C82 IPR (isolated-pentagon-rule) cages. The calculations are carried out using the Gibbs energy based on the MP2=FU/6-31+G*∼SDD energetics and B3LYP/6-31G*∼SDD entropy. The observed ratio Ti2C2@C s (c);6-C82 : Ti2C2@C 3v (b);8-C82=1.6:1 is in the computations obtained at a temperature of 1543 K, i.e., in the supposed synthetic temperature region. Before that point, the two isomers reach their equimolarity at a temperature of 983 K. This fine theory-experiment agreement represents another example of a good performance of the Gibbs-energy based quantum-chemical evaluations of the fullerenic equilibrium compositions under the high-temperature synthetic conditions. © 2023 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing LimitedNote
Open access articleISSN
2162-8769Version
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Except where otherwise noted, this item's license is described as © 2023 The Author(s). Published on behalf of The Electrochemical Society by IOP. This is an open access article distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License.