Por favor, use este identificador para citar o enlazar este ítem:
https://repositorio.ufba.br/handle/ri/13886
metadata.dc.type: | Artigo de Periódico |
Título : | Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols |
Otros títulos : | Nanotechnology |
Autor : | Fileti, Eudes E. Rivelino, Roberto Mota, F de Brito Malaspina, Thaciana |
metadata.dc.creator: | Fileti, Eudes E. Rivelino, Roberto Mota, F de Brito Malaspina, Thaciana |
Resumen : | We investigate the impact of hydroxyl groups on the properties of C60(OH)n systems, with n = 1, 2, 3, 4, 8, 10, 16, 18, 24, 32 and 36 by means of first-principles density functional theory calculations. A detailed analysis from the local density of states has shown that adsorbed OH groups can induce dangling bonds in specific carbon atoms around the adsorption site. This increases the tendency to form polyhydroxylated fullerenes (fullerenols). The structural stability is analyzed in terms of the calculated formation enthalpy of each species. Also, a careful examination of the electron density of states for different fullerenols shows the possibility of synthesizing single molecules with tunable optical properties. |
metadata.dc.rights: | Acesso Aberto |
URI : | http://repositorio.ufba.br/ri/handle/ri/13886 |
Fecha de publicación : | 2008 |
Aparece en las colecciones: | Artigo Publicado em Periódico (FIS) |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
0957-4484_19_36_365703.pdf | 2,05 MB | Adobe PDF | Visualizar/Abrir |
Los ítems de DSpace están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.