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Optical and Magnetic Excitations of Metal-Encapsulating Si Cages: A Systematic Study by Time-Dependent Density Functional Theory
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology. University of Coimbra, Portugal.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
University of Coimbra, Portugal .
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology. University of Coimbra, Portugal.
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2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 21, 11377-11384 p.Article in journal (Refereed) Published
Abstract [en]

A systematic study of the optical and magnetic excitations of 12 MSi12 and four MSi10 transition metal encapsulating Si cages has been carried out by employing real time time-dependent density functional theory. Criteria for the choice of transition metals (M) are clusters stability, synthesizability, and diversity. It was found that both the optical absorption and the spin-susceptibility spectra are mainly determined by, in decreasing order of importance, (1) the cage shape, (2) the group in the Periodic Table to which M belongs, and (3) the period of M in the Periodic Table. Cages with similar structures and metal species that are close to each other in the Periodic Table possess spectra sharing many similarities; for example, the optical absorption spectra of the MSi12 (M = V, Nb, Ta, Cr, Mo, and W), which are highly symmetric and belong to groups 4 and 5 of the Periodic Table, all share a very distinctive peak at around 4 eV. In all cases, although some of the observed transitions are located at the Si skeleton of the cages, the transition metal species is always significant for the optical absorption and the spin-susceptibility spectra. Our results provide fingerprint data for identification of gas-phase MSi12 and MSi10 by optical absorption spectroscopy.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2014. Vol. 118, no 21, 11377-11384 p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-108167DOI: 10.1021/jp4096562ISI: 000336771700025OAI: oai:DiVA.org:liu-108167DiVA: diva2:729576
Available from: 2014-06-26 Created: 2014-06-26 Last updated: 2017-12-05Bibliographically 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 (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.Gueorguiev, Gueorgui Kostov

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