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Eu@C88 Isomers: Calculated Relative Populations
| dc.contributor.author | Uhlík, Filip | |
| dc.contributor.author | Slanina, Zdeněk | |
| dc.contributor.author | Bao, Lipiao | |
| dc.contributor.author | Akasaka, Takeshi | |
| dc.contributor.author | Lu, Xing | |
| dc.contributor.author | Adamowicz, Ludwik | |
| dc.date.accessioned | 2023-03-28T09:10:27Z | |
| dc.date.available | 2023-03-28T09:10:27Z | |
| dc.date.issued | 2022 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14178/1818 | |
| dc.description.abstract | Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C-88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21GTILDE OPERATOR+D91SDD entropy term, and the MP2=FU/6-31G*TILDE OPERATOR+D91SDD or B2PLYPD=FU/6-31 + G*TILDE OPERATOR+D91SDD 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)-C(88) species should prevail with a non-polar solvent. Role of extraction solvents and catalysis is thus pointed out. | en |
| dc.language.iso | en | |
| dc.relation.url | https://doi.org/10.1149/2162-8777/ac9755 | |
| dc.rights | Creative Commons Uveďte původ-Neužívejte dílo komerčně-Nezpracovávejte 4.0 International | cs |
| dc.rights | Creative Commons Attribution-NonCommercial-NoDerivativeWorks 4.0 International | en |
| dc.title | Eu@C88 Isomers: Calculated Relative Populations | en |
| dcterms.accessRights | openAccess | |
| dcterms.license | https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode | |
| dc.date.updated | 2023-10-02T06:15:41Z | |
| dc.subject.keyword | fullerenes | en |
| dc.subject.keyword | nanoscale materials | en |
| dc.subject.keyword | chemical properties of electronic materials | en |
| dc.subject.keyword | electron devices | en |
| dc.subject.keyword | theory and modelling | en |
| dc.subject.keyword | nanoclusters | en |
| dc.relation.fundingReference | info:eu-repo/grantAgreement/UK/PROGRES/Q46 | |
| dc.relation.fundingReference | info:eu-repo/grantAgreement/MSM/EF/EF15_003/0000417 | |
| dc.relation.fundingReference | info:eu-repo/grantAgreement/UK/UNCE/SCI/UNCE/SCI/014 | |
| dc.date.embargoStartDate | 2023-10-02 | |
| dc.type.obd | 73 | |
| dc.type.version | info:eu-repo/semantics/publishedVersion | |
| dc.identifier.doi | 10.1149/2162-8777/ac9755 | |
| dc.identifier.utWos | 000868885900001 | |
| dc.identifier.eidScopus | 2-s2.0-85141327894 | |
| dc.identifier.obd | 621558 | |
| dc.identifier.riv | RIV/00216208:11310/22:10453899 | |
| dc.subject.rivPrimary | 10000::10400::10403 | |
| dcterms.isPartOf.name | ECS Journal of Solid State Science and Technology | |
| dcterms.isPartOf.issn | 2162-8769 | |
| dcterms.isPartOf.journalYear | 2022 | |
| dcterms.isPartOf.journalVolume | 11 | |
| dcterms.isPartOf.journalIssue | 10 | |
| uk.faculty.primaryId | 115 | |
| uk.faculty.primaryName | Přírodovědecká fakulta | cs |
| uk.faculty.primaryName | Faculty of Science | en |
| uk.department.primaryId | 1049 | |
| uk.department.primaryName | Katedra fyzikální a makromolekulární chemie | cs |
| uk.department.primaryName | Department of Physical and Macromolecular Chemistry | en |
| dc.type.obdHierarchyCs | ČLÁNEK V ČASOPISU::článek v časopisu::původní článek | cs |
| dc.type.obdHierarchyEn | JOURNAL ARTICLE::journal article::original article | en |
| dc.type.obdHierarchyCode | 73::152::206 | en |
| uk.displayTitle | Eu@C<sub>88</sub> Isomers: Calculated Relative Populations | en |
