Repositori institucional URV
| URV's Author/s: | RODRÍGUEZ FORTEA, ANTONIO; Laura Abella; Marc Mulet-Gas; POBLET RIUS, JOSEP MARIA |
| Author, as appears in the article.: | Antonio Rodríguez-Fortea; Laura Abella; Marc Mulet-Gas; J. M. Poblet |
| Author identifier: | 0000-0001-5884-5629; n/a; 0000-0002-2351-283X; n/a |
| Journal publication year: | 2016 |
| Publication Type: | Article |
| ISSN: | 0020-1669 |
| Abstract: | Different structures have been proposed so far for the C92 isomer that encapsulates M3N (M = La, Ce, Pr). We show here that the electrochemical properties of the predicted most abundant (thermodynamic) isomer for La3N@C92 does not agree with experiment. After a systematic search within the huge number of possible C92 isomers, we propose other candidates with larger electrochemical gaps for La3N@C92 before its structure could be finally determined by X-ray crystallography. We do not discard that the thermodynamic isomer could be detected in future experiments though. |
| Article's DOI: | 10.1021/acs.inorgchem.5b02414 |
| Link to the original source: | https://pubs.acs.org/doi/10.1021/acs.inorgchem.5b02414 |
| Papper version: | info:eu-repo/semantics/submittedVersion |
| licence for use: | https://creativecommons.org/licenses/by/3.0/es/ |
| Department: | Química Física i Inorgànica |
| Research group: | Química Quàntica |
| Licence document URL: | https://repositori.urv.cat/ca/proteccio-de-dades/ |
| Thematic Areas: | Chemistry |
| Keywords: | Està en blanc |
| Entity: | Universitat Rovira i Virgili |
| Record's date: | 2016-05-09 |
| First page: | 3302 |
| Last page: | 3306 |
| Journal volume: | 55 |
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| DocumentPrincipal | DocumentPrincipal | application/pdf |
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