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23. Evidence of enhanced photocurrent response in corannulene filmsNadya Patukhova, Layla Martin Samos, Egon Pavlica, Gvido Bratina, 2017, original scientific article Abstract: Photoconductivity spectra measured in non-crystalline corannulene thin layers are compared to optical absorption in solution phase and thin films. The unexpected enhanced photoconductivity is correlated with GW–BSE theoretical predictions of corannulene gas-phase excitonic spectra. Theoretical analysis reveals a consistent contribution involving transitions to Super Atomic Molecular Orbitals (SAMOs), a unique set of diffuse orbitals typical of curved conjugated constructs. Results suggest SAMO population via direct photoexcitation as a potential mechanism towards exploiting these diffuse orbitals as conducting channels in suitably assembled quantum nanostructures or solids.
Keywords: Coranulene, photoconductivity, thin layers, photoexcitation
Published in RUNG: 26.09.2017; Views: 3872; Downloads: 204
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24. Characterization of Mg low-index surfaces by first-principlesMiha Gunde, 2017, master's thesis Abstract: In this work, three surfaces, namely, Mg(0001), Mg(10 ̄1 0) and Mg(11 ̄2 0) are investigated by means of Density Functional Theory and Generalized Gradient Approximation first-principle calculations. The surfaces have been characterized in terms of their interlayer distances, surface energies, Projected Density of States and Surface Core Level Shifts. Contrary to what was found in previous studies based on Density Functional Theory-Local Density Approximation, the use of Generalized Gradient Approximation exchange correlation functional unravels the oscillatory behavior of both interlayer distances and Surface Core Level Shifts of Mg(10 ̄1 0). Moreover,
the Projected Density Of States of un-reconstructed Mg(11 ̄2 0) exhibit the typical quantisation of electronic levels associated to a 2D-confinement of a 3D nearly-free electron gas, as observed in nano-wires, and a Peierls instability along the unconfined direction. Different possible reconstructions on Mg(11 ̄2 0) have then been investigated. In particular, it is found that the
surface energy of (2X1) and (3X1) reconstructions is almost degenerate and lower than the surface energy of the unreconstructed Mg(11 ̄2 0) surface. Because of the quasi-degeneracy of surface energies, Mg(11 ̄2 0) surface should be composed by a combination of all the quasi degenerate phases.
Keywords: Density Functional Theory, first-principle calculations, Mg surface, Surface Core-Level Shift, surface relaxation, surface reconstruction
Published in RUNG: 04.07.2017; Views: 6046; Downloads: 2104
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26. Ge(2), Ge(1) and Ge-E´ centers in irradiated Ge-doped silica : a first-principles EPR studyLayla Martin-Samos, Nicolas Richard, Sylvain Girard, A. Boukenter, Youcef Ouerdane, Luigi Giacomazzi, 2015, original scientific article Keywords: silica, density-functional theory, defects
Published in RUNG: 17.05.2016; Views: 4755; Downloads: 123
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27. Gamma and x-ray irradiation effects on different Ge and Ge/F doped optical fibersAntonino Alessi, Sylvain Girard, Imene Reghioua, Mattia Fanetti, Diego Di Francesca, Simonpietro Agnello, Marco Cannas, Claude Marcandella, Layla Martin-Samos, N. Richard, Aziz Boukenter, Youcef Ouerdane, 2015, original scientific article Keywords: optical fibers, Germanium, doping, cathodoluminescence, irradiation effect
Published in RUNG: 11.04.2016; Views: 5609; Downloads: 0
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29. Enabling of Quantum ESPRESSO to petascale scientific challengesIvan Girotto, Nicola Varini, Filippo Spiga, Carlo Cavazzoni, Davide Ceresoli, Layla Martin-Samos, Tommaso Gorni, 2012, final research report Keywords: računalniški programi, grafične procesne enote, vmesniki
Published in RUNG: 15.10.2013; Views: 3030; Downloads: 16
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