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First-Principles Study on Different BDT-gold Contact Structures
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
(English)Manuscript (Other academic)
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.

National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-10323OAI: oai:DiVA.org:kth-10323DiVA: diva2:214732
Note
QC 20100819Available from: 2009-05-06 Created: 2009-05-06 Last updated: 2010-08-19Bibliographically approved
In thesis
1. First Principles Studies on Chemical and Electronic Structures of Adsorbates
Open this publication in new window or tab >>First Principles Studies on Chemical and Electronic Structures of Adsorbates
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
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.

Place, publisher, year, edition, pages
Stockholm: KTH, 2009. xii, 57 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2009:8
National Category
Inorganic Chemistry Other Physics Topics Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-10215 (URN)978-91-7415-278-4 (ISBN)
Public defence
2009-05-06, FA 32 AlbaNova, Roslagsvägen, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20100819Available from: 2009-05-06 Created: 2009-04-14 Last updated: 2011-11-23Bibliographically approved

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Luo, Yi

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