English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/50871
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

Structure, electronic, and optical properties of TiO 2 atomic clusters: An ab initio study

AutorChiodo, Letizia; Romero, A. H.; Rubio, Angel
Fecha de publicación2011
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 135(24): 244704 (2011)
ResumenAtomic clusters of TiO 2 are modeled by means of state-of-the-art techniques to characterize their structural, electronic and optical properties. We combine ab initio molecular dynamics, static density functional theory, time-dependent density functional theory, and many body techniques, to provide a deep and comprehensive characterization of these systems. TiO 2 clusters can be considered as the starting seeds for the synthesis of larger nanostructures, which are of technological interest in photocatalysis and photovoltaics. In this work, we prove that clusters with anatase symmetry are energetically stable and can be considered as the starting seeds to growth much larger and complex nanostructures. The electronic gap of these inorganic molecules is investigated, and shown to be larger than the optical gap by almost 4 eV. Therefore, strong excitonic effects appear in these systems, much more than in the corresponding bulk phase. Moreover, the use of various levels of theory demonstrates that charge transfer effects play an important role under photon absorption, and therefore the use of adiabatic functionals in time dependent density functional theory has to be carefully evaluated. © 2011 American Institute of Physics.
Versión del editorhttp://dx.doi.org/10.1063/1.3668085
URIhttp://hdl.handle.net/10261/50871
DOI10.1063/1.3668085
Identificadoresdoi: 10.1063/1.3668085
issn: 0021-9606
Aparece en las colecciones: (CFM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
Structure, electronic, and optical.pdf1,03 MBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.