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Self-assembly of a DPDI+PTCDA mixed layer on Ag(111): Theory and experiments
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, The Institute of Technology.
Zernike Institute for Advanced Materials, University of Groningen, The Netherlands.
Laboratory for Micro- and Nanotechnology, Paul-Scherrer-Institute, Switzerland.
Anorganisch-Chemisches Institut, Universität Heidelberg, Germany.
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(English)Manuscript (preprint) (Other academic)
Abstract [en]

We present a combined experimental and theoretical investigation of the self-assembly of a binary mixture of 4,9-diaminoperylene-quinone-3,10-diimine (DPDI) and 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) molecules on Ag(111). At a 1:1 ratio, the two molecules intermix to form a long-range ordered bimolecular network stabilized by intermolecular hydrogen bonding. We show, by means of low energy electron diffraction (LEED) measurements, that the self-assembled network is commensurate with the underlying silver surface. Scanning tunneling microscope (STM) measurements and density functional theory (DFT) calculations are combined to unravel the structural configuration of the system. Core-level binding energy shifts for the 1s levels of the O atoms, obtained from both X-ray photoelectron spectroscopy (XPS) measurements and DFT simulations, are reported and compared. Our DFT calculations allow the investigation of the interplay between molecule-molecule and molecule-surface interactions in the network. Our combined experimental-theoretical approach allows a precise characterization of the structural and electronic properties of the studied system.

National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-117846OAI: oai:DiVA.org:liu-117846DiVA: diva2:811213
Available from: 2015-05-11 Created: 2015-05-11 Last updated: 2015-05-11Bibliographically approved
In thesis
1. Electronic properties of complex interfaces and nanostructures
Open this publication in new window or tab >>Electronic properties of complex interfaces and nanostructures
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis investigates the structural and electronic properties of graphene, polyaromatic hydrocarbon (PAH) molecules, and other carbon-based materials, when interacting with metallic surfaces, as well as under the influence of different types of perturbations. Density functional theory, incorporating van der Waals interactions, has been employed.

PAH molecules can, with gradual accuracy, be considered as approximations to an infinite graphene layer. A method to estimate the contributions to the binding energies and net charge transfers from different types of carbon atoms and CH groups in graphene- and PAH-metal systems has been generalized. In this extended method, the number and the nature of the functional groups is determined using a first-principles approach, rather than intuitively or through empirical considerations. Relationships between charge transfers, interface dipole moments and work functions in such systems are explored.

Although the electronic structure of physisorbed graphene keeps most of the features of freestanding graphene, the use of large supercells in calculations makes it difficult to resolve the changes introduced in the band structures of such materials. In this thesis, this was the initial motivation for the development of a method to perform the Brillouin zone unfolding of band structures. This method, as initially developed, is shown to be of general use for any periodic structure, and is even further generalized – through the introduction of the unfolding density operator – to tackle the unfolding of the eigenvalues of any arbitrary operator, with  both scalar as well as spinor eigenstates.

A combined experimental and theoretical investigation of the self-assembly of a binary mixture of 4,9-diaminoperylene-quinone-3,10-diimine (DPDI) and 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) molecules on Ag(111) is presented. The DFT calculations performed here allow for the investigation of the interplay between molecule-molecule and molecule-surface interactions in the network.

Besides the main results mentioned above, this thesis also incorporates a study of silicon-metal nanostructures, as well as an investigation of the use of hybrid graphene-graphane structures as prototypes for atomically precise design in nanoelectronics.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2015. 80 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1668
National Category
Physical Sciences Condensed Matter Physics Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:liu:diva-117848 (URN)10.3384/diss.diva-117848 (DOI)978-91-7519-066-2 (print) (ISBN)
Public defence
2015-06-05, Nobel, Hus B, Campus Valla, Linköping, 09:00 (English)
Opponent
Supervisors
Available from: 2015-05-11 Created: 2015-05-11 Last updated: 2015-05-12Bibliographically approved

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Medeiros, Paulo V. C.Stafström, SvenBjörk, Jonas
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