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First-Principles Study on Different BDT-gold Contact Structures
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.ORCID-id: 0000-0003-0007-0394
(engelsk)Manuskript (Annet vitenskapelig)
Abstract [en]

Density functional theory calculations have been carried out for a benzene-1,4-dithiol (BDT)molecule adsorbed on a perfect Au (111) surface, a gold nanowire of 1 nm in diameter and alsosurface supported gold cluster (point). It is indicated that a BDT molecule prefers to adsorbon irregular surface sites. The Simulated S K-edge x-ray absorption spectra (XAS) and ultra-violet photoemission spectra (UPS) are presented. The predicted XAS spectra show that x-rayspectroscopy could be a powerful method to study the structure of molecule-metal contact.

HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-10323OAI: oai:DiVA.org:kth-10323DiVA, id: diva2:214732
Merknad
QC 20100819Tilgjengelig fra: 2009-05-06 Laget: 2009-05-06 Sist oppdatert: 2010-08-19bibliografisk kontrollert
Inngår i avhandling
1. First Principles Studies on Chemical and Electronic Structures of Adsorbates
Åpne denne publikasjonen i ny fane eller vindu >>First Principles Studies on Chemical and Electronic Structures of Adsorbates
2009 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

In this thesis, we focus on theoretical study of adsorbates on metal and oxide surfaces that are important for surface chemistry and catalysis. Based on first principles calculations, the adsorption ofCO, NO, NO2, C4H6S2, C22H27SH and other molecules or radicals on nobel metal surfaces (gold and silver) are investigated. Also, NO oxidation on oxygen pre-covered Au(111)surface and CO oxidation on water-oxygen covered Au(111)surface aretheoretically studied. A new mechanism of water-enhanced COoxidation is proposed. As for oxide surfaces, we first investigatethe geometric, electronic and magnetic structures of FeO ultrathin film on Pt(111) surface. The experimentally observed scanning tunneling microscopy images are well reproduced for the first timewith our model. The adsorption and dissociation of water on rutileTiO2(110) surface are investigated by quantum molecular dynamics.By theoretical X-ray photoemission spectroscopy (XPS) calculations,the surface species are properly assigned. The same strategy has applied to the study of the phase transition of water covered reconstructed anatase TiO2(001) surface, from which two different phases are theoretically identified. The structure of graphene oxideis also studied by comparing experimental and theoretical XPS spectra. Based on the novel structures identified, a new cutmechanism of graphene oxide is proposed.

sted, utgiver, år, opplag, sider
Stockholm: KTH, 2009. s. xii, 57
Serie
Trita-BIO-Report, ISSN 1654-2312 ; 2009:8
HSV kategori
Identifikatorer
urn:nbn:se:kth:diva-10215 (URN)978-91-7415-278-4 (ISBN)
Disputas
2009-05-06, FA 32 AlbaNova, Roslagsvägen, Stockholm, 10:00 (engelsk)
Opponent
Veileder
Merknad
QC 20100819Tilgjengelig fra: 2009-05-06 Laget: 2009-04-14 Sist oppdatert: 2011-11-23bibliografisk kontrollert

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