| dc.contributor.author | Slanina, Zdeněk | |
| dc.contributor.author | Uhlík, Filip | |
| dc.contributor.author | Feng, Lai | |
| dc.contributor.author | Adamowicz, Ludwik | |
| dc.date.accessioned | 2023-03-28T09:10:29Z | |
| dc.date.available | 2023-03-28T09:10:29Z | |
| dc.date.issued | 2022 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14178/1820 | |
| dc.description.abstract | Relative populations of the three energy-lowest IPR (isolated-pentagon-rule) isomers of Ho@C(82) under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G ~ SDD entropy term, B3LYP/6-31G* ~ SDD energetics). Two major species are predicted, Ho@C(2v); 9-C(82) and Ho@C(s)(c); 6-C(82), with rather comparable populations under supposed synthetic temperatures. Roles of the inter-isomeric thermodynamic equilibrium and solubility are discussed. | en |
| dc.language.iso | en | |
| dc.relation.url | https://doi.org/10.1149/2162-8777/ac6d0f | |
| 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 | Ho@C82 Metallofullerene: Calculated Isomeric Composition | en |
| dcterms.accessRights | openAccess | |
| dcterms.license | https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode | |
| dc.date.updated | 2023-10-02T06:15:43Z | |
| 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.relation.fundingReference | info:eu-repo/grantAgreement/UK/PROGRES/Q46 | |
| dc.relation.fundingReference | info:eu-repo/grantAgreement/UK/UNCE/SCI/UNCE/SCI/014 | |
| dc.relation.fundingReference | info:eu-repo/grantAgreement/MSM/EF/EF15_003/0000417 | |
| 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/ac6d0f | |
| dc.identifier.utWos | 000800353600001 | |
| dc.identifier.eidScopus | 2-s2.0-85131348710 | |
| dc.identifier.obd | 621869 | |
| dc.identifier.riv | RIV/00216208:11310/22:10454210 | |
| 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 | 5 | |
| 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 | Ho@C<sub>82</sub> Metallofullerene: Calculated Isomeric Composition | en |
