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Benzene, coronene, and circumcoronene adsorbed on gold, and a gold cluster adsorbed on graphene: Structural and electronic properties
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0001-9402-1491
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 20, 205423- p.Article in journal (Refereed) Published
Abstract [en]

Density functional theory (DFT) calculations were performed in order to investigate the stability and the electronic structure of graphene-gold interfaces. Two configurations were studied: a gold cluster interacting with graphene and different polycyclic aromatic hydrocarbon (PAH) molecules, namely, C6H6 (benzene), C24H12 (coronene), and C54H18 (circumcoronene) adsorbed on an Au(111) surface. Nonlocal interactions were accounted for by using the semiempirical DFT-D2 method of Grimme. A limited set of calculations were also performed by using the first-principles van der Waals density functional method (vdW-DF). Adsorption distances around 3 angstrom and electronic charge transfer values of about (3-13) x 10(-3)e(-) per carbon atom were predicted for all systems. No major changes resulting from the adsorption of the gold cluster were detected in the graphenes density of states. The DFT-D2 results involving the adsorption of the PAH molecules on gold show an estimated binding energy of 73 meV per carbon atom, as well as an electronic charge loss of 0.10 x 10(-2) e(-), also per carbon atom, for an extended graphene sheet adsorbed on a gold surface. The modeling of the adsorption of C6H6 molecule on a gold surface suggests that the vdW-DF method provides more accurate results for the binding energies of such systems, in comparison to pure DFT calculations, which do not take the nonlocal interactions into account, as well as to simulations employing the DFT-D2 method.

Place, publisher, year, edition, pages
American Physical Society , 2012. Vol. 85, no 20, 205423- p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-78270DOI: 10.1103/PhysRevB.85.205423ISI: 000304081900010OAI: diva2:531840
Funding Agencies|Swedish Foundation for International Cooperation in Research and Higher Education (STINT)|YR2009-7017|Swedish Research Council (VR)||Available from: 2012-06-08 Created: 2012-06-08 Last updated: 2015-05-11
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.
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1668
National Category
Physical Sciences Condensed Matter Physics Atom and Molecular Physics and Optics
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)
Available from: 2015-05-11 Created: 2015-05-11 Last updated: 2015-05-12Bibliographically approved

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