Autor según el artículo: Rodríguez, A. ; Wang, Y. ; Morales-Martinez, R. ; Zhan, X. ; Yang, W. ; Wang, Y. ; Poblet, J. M. ; Feng, L; Wang, S. ; Chen, N.
Departamento: Química Física i Inorgànica
Autor/es de la URV: RODRÍGUEZ FORTEA, ANTONIO; Wang, Y. ; Morales-Martinez, R. ; Zhan, X. ; Yang, W. ; Wang, Y. ; POBLET RIUS, JOSEP MARIA; Feng, L; Wang, S. ; Chen, N.
Palabras clave: Four-Electron Metal-to-Cage Fullerene Cage Structural Characterization
Resumen: Endohedral metallofullerenes (EMFs) containing lanthanides have been intensively studied in recent years. By contrast, actinide endohedral fullerenes remain largely unexplored. Herein, for the first time, we report the single crystal structure and full characterization of an actinide endohedral fullerene, Th@C82, which exhibits remarkably different electronic and spectroscopic properties compared to those of lanthanide EMFs. Single crystal X-ray crystallography unambiguously established the molecular structure as Th@C3v(8)-C82. Combined experimental and theoretical studies reveal that Th@C3v(8)-C82 is the first example of an isolated monometallofullerene with four electrons transferred from the metal to the cage, with a surprisingly large electrochemical bandgap of 1.51 eV. Moreover, Th@C3v(8)-C82 displays a strong vibrationally coupled photoluminescence signal in the visible region,an extremely rare feature for both fullerenes and thorium compounds.
Grupo de investigación: Química Quàntica
Áreas temáticas: Química Química Chemistry
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 0002-7863
Identificador del autor: 0000-0001-5884-5629; ; ; ; ; ; 0000-0002-4533-0623; ; ;
Fecha de alta del registro: 2018-03-05
Página final: 5116
Volumen de revista: 139
Versión del articulo depositado: info:eu-repo/semantics/submittedVersion
Programa de financiación: plan; Excelencia; CTQ2014-52774-P altres; Grupos Consolidados; 2014SGR199 altres; ICREA Academia
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2017
Página inicial: 5110
Tipo de publicación: Article Artículo Article
Repositori URV