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Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
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2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 130, no 054705Article in journal (Refereed) Published
Abstract [en]

The mechanism for electron photoemission of [121]tetramantane and its functionalized compound [121]tetramantane-6-thiol adsorbed on different noble metal surfaces has been investigated by density functional theory calculations. It is found that good chemical bonding between molecules and metal surfaces is a helpful but not a necessary condition for electron photoemission. A lower work function and weaker hybridization between the molecule and the metal could lead to much more efficient electron photoemission. It is observed that, neglecting final state effect, a simple ground state picture cannot result in negative electron affinity for the systems under investigation. Calculations have shown that by exciting an electron in the lowest unoccupied molecular orbital, the highest singly occupied molecular orbital of the molecule can be shifted above the vacuum level, resulting in negative electron affinity and emission of the accumulated electrons.

Place, publisher, year, edition, pages
2009. Vol. 130, no 054705
Keyword [en]
adsorption; bonds (chemical); density functional theory; gold; ground states; orbital calculations; organic compounds; photoemission; silver
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-10322DOI: 10.1063/1.3072334ISI: 000263167100039Scopus ID: 2-s2.0-59949095835OAI: oai:DiVA.org:kth-10322DiVA: diva2:214730
Note

QC 20100819

Available from: 2009-05-06 Created: 2009-05-06 Last updated: 2017-12-13Bibliographically 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)
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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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