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Uhlík_2022_ECS_J._Solid_State_ ...
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Department of Chemistry and Biochemistry, University of ArizonaIssue Date
2022-10-17Keywords
Chemical properties of electronic materialsElectron Devices
Fullerenes
Nanoclusters
Nanoscale materials
Theory and Modelling
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Institute of PhysicsCitation
Uhlík, F., Slanina, Z., Bao, L., Akasaka, T., Lu, X., & Adamowicz, L. (2022). Eu@C88 Isomers: Calculated Relative Populations. ECS Journal of Solid State Science and Technology, 11(10).Rights
© 2022 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited. This is an open access article distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License (CC BY NC-ND, http://creativecommons.org/licenses/by-nc-nd/4.0/).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
Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼SDD entropy term, and the MP2=FU/6-31G*∼SDD or B2PLYPD=FU/6-31 + G*∼SDD energetics). The calculations predict coexistence of three isomers, in agreement with extraction using a polar solvent, and offer a possible explanation why the Eu@C 2(27)-C88 species should prevail with a non-polar solvent. Role of extraction solvents and catalysis is thus pointed out.Note
Open access articleISSN
2162-8769EISSN
2162-8777Version
Final published versionae974a485f413a2113503eed53cd6c53
10.1149/2162-8777/ac9755
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Except where otherwise noted, this item's license is described as © 2022 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited. This is an open access
article distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License (CC BY NC-ND, http://creativecommons.org/licenses/by-nc-nd/4.0/).