English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/131515
Share/Impact:
Statistics
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:
Title

Orbital redistribution in molecular nanostructures mediated by metal-organic bonds

AuthorsYang, Zecyhao; Corso, Martina ; Robles, Roberto ; Franke, K. J.; Pascual, José I.
KeywordsOligothiophene
Scanning tunneling microscopy
Atomic force microscopy
Metal−organic coordination
Molecular orbital alignment
Molecular orbital distribution
Issue Date2014
PublisherAmerican Chemical Society
CitationACS Nano 8(10): 10715-10722 (2014)
AbstractDicyanovinyl-quinquethiophene (DCV5T-Me2) is a prototype conjugated oligomer for highly efficient organic solar cells. This class of oligothiophenes are built up by an electron-rich donor (D) backbone and terminal electron-deficient acceptor (A) moieties. Here, we investigated its structural and electronic properties when it is adsorbed on a Au(111) surface using low temperature scanning tunneling microscopy/spectroscopy (STM/STS) and atomic force microscopy (AFM). We find that DCV5T-Me2 self-assembles in extended chains, stabilized by intercalated Au atoms. The effect of metal-ligand hybridization with Au adatoms causes an energetic downshift of the DCV5T-Me2 lowest unoccupied molecular orbital (LUMO) with respect to the uncoordinated molecules on the surface. The asymmetric coordination of a gold atom to only one molecular end group leads to an asymmetric localization of the LUMO and LUMO+1 states at opposite sides. Using model density functional theory (DFT) calculations, we explain such orbital reshaping as a consequence of linear combinations of the original LUMO and LUMO+1 orbitals, mixed by the attachment of a bridging Au adatom. Our study shows that the alignment of molecular orbitals and their distribution within individual molecules can be modified by contacting them to metal atoms in specific sites.
URIhttp://hdl.handle.net/10261/131515
DOI10.1021/nn504431e
Identifiersdoi: 10.1021/nn504431e
e-issn: 1936-086X
issn: 1936-0851
Appears in Collections:(CIN2) Artículos
(CFM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.