English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/93560
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Citado 4 veces en Web of Knowledge®  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar otros formatos: Exportar EndNote (RIS)Exportar EndNote (RIS)Exportar EndNote (RIS)
Título

A first principles study of thiol-capped Au nanoparticles: Structural, electronic, and magnetic properties as a function of thiol coverage

Autor Cuadrado, Ramón ; Puerta, J. M. ; Soria, Federico ; Cerdá, J. I.
Fecha de publicación 2013
EditorAmerican Institute of Physics
Citación Journal of Chemical Physics 139(3): 034319 (2013)
ResumenWe have studied the stability of thiolated Au38 nanoparticles (NPs) via density functional theory based calculations varying the coverage from 0 up to 32 molecules. Three different initial core arrangements were considered for the cluster, spherical, tubular, and bi-icosahedral, while thiol groups were attached to the cluster via the sulfur atom either as single molecules or forming more complex staple motifs. After molecular dynamics runs several metastable configurations are found at each coverage thus allowing to analyze the properties of the NPs in the form of ensemble averages. In particular, we address the structural and electronic properties as a function of the number of thiols. The study emphasizes the strong influence of the core structure on the stability of the NPs, and its interplay with the thiol coverage and adsorption geometries. The magnetic properties of the NPs have also been explored via spin-polarized calculations including spin-orbit coupling. No evidence for the existence of a robust intrinsic ferromagnetism is found in any of the structures. © 2013 AIP Publishing LLC.
Versión del editorhttp://dx.doi.org/10.1063/1.4813615
URI http://hdl.handle.net/10261/93560
DOI10.1063/1.4813615
Identificadoresdoi: 10.1063/1.4813615
issn: 0021-9606
e-issn: 1089-7690
Aparece en las colecciones: (ICMM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
study of thiol-capped.pdf2,42 MBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 



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