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Cysteine on TiO2(110): A Theoretical Study by Reactive Dynamics and Photoemission Spectra Simulation
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2014 (English)In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 30, no 29, 8819-8828 p.Article in journal (Refereed) Published
Abstract [en]

A coherent account of adsorption modes, dynamics, self aggregation, and spectroscopic properties of an indoline organic dye adsorbed on TiO2 anatase (101) substrates is reported. The study is performed by combining reactive molecular dynamics (reaxFF) simulations with time-dependent density functional theory calculations, and the reliability of the results is assessed through comparison with theoretical and experimental data available in the literature. The use of a theoretical multilevel approach has proven to be crucial to gain a deep understanding, at an atomistic level, of the morphology and electronic properties of dye-sensitized heterogeneous interfaces. A realistic description of the functionalized anatase (101) interface, where a variety of binding modes are present, has been achieved by means of extensive molecular dynamics simulations of the adsorption of dye clusters made of different molecular units on medium/large size TiO2 anatase slabs. Our results disclose that the main driving forces toward formation of ordered surface aggregates are pi stacking and T-shaped interactions between the aromatic rings of the donor moiety of the molecules, as well as the tendency to maximize the anchoring points with the surface. The dye aggregates were found to be organized in domains, characterized by a different orientation of the packing units, and, in the high coverage limit, presenting a certain degree of short-to-medium range order.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2014. Vol. 30, no 29, 8819-8828 p.
Keyword [en]
Adsorbates, Biocompatibility, Computer simulation, Molecular dynamics, Photoemission, Titanium dioxide, Adsorbate structures, Bio-inorganic interfaces, Photoemission spectra, Reactive force field, Reactive molecular dynamics, Structure property relation, Technological applications, Theoretical study
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198483DOI: 10.1021/la5014973ISI: 000339686700023PubMedID: 25020148ScopusID: 2-s2.0-84905015438OAI: oai:DiVA.org:kth-198483DiVA: diva2:1056715
Note

QC 20161216

Available from: 2016-12-15 Created: 2016-12-15 Last updated: 2016-12-16Bibliographically approved
In thesis
1. Molecular Dynamics Studies of the Adsorption of Biomolecular Systems on Metal and Metal Oxide Surfaces
Open this publication in new window or tab >>Molecular Dynamics Studies of the Adsorption of Biomolecular Systems on Metal and Metal Oxide Surfaces
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2016. 74 p.
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2016:19
National Category
Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-198489 (URN)978-91-7729-180-0 (ISBN)
Public defence
2016-12-16, FP41, Roslagstullsbacken 33, Stockholm, 09:15 (English)
Opponent
Supervisors
Note

QC 20161220

Available from: 2016-12-20 Created: 2016-12-15 Last updated: 2016-12-21Bibliographically approved

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Li, CuiMonti, SusannaÅgren, Hans
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