English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/21458
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Citado 56 veces en Web of Knowledge®  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Título

Extended Hückel theory for band structure, chemistry, and transport. I. Carbon nanotubes

AutorKienle, D.; Cerdá, J. I.; Ghosh, A. W.
Fecha de publicación29-ago-2006
EditorAmerican Institute of Physics
CitaciónJournal of Applied Physics 100(4): 043714 (2006)
ResumenWe describe a semiempirical atomic basis extended Hückel theoretical (EHT) technique that can be used to calculate bulk band structure, surface density of states, electronic transmission, and interfacial chemistry of various materials within the same computational platform. We apply this method to study multiple technologically important systems, starting with carbon nanotubes and their interfaces and silicon-based heterostructures in our follow-up paper [D. Kienle et al., J. Appl. Phys. 100, 043715 (2006), following paper]. We find that when it comes to quantum transport through interesting, complex heterostructures including gas molecules adsorbed on nanotubes, the Hückel band structure offers a fair and practical compromise between orthogonal tight-binding theories with limited transferability between environments under large distortion and density functional theories that are computationally quite expensive for the same purpose.
Descripción9 pages, 10 figures, 2 tables.
Versión del editorhttp://dx.doi.org/10.1063/1.2259818
URIhttp://hdl.handle.net/10261/21458
DOI10.1063/1.2259818
ISSN0021-8979
Aparece en las colecciones: (ICMM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
GetPDFServlet.pdf275,4 kBAdobe 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.