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Paramagnetic centers in amorphous GeO2
Nicolas Richard, Layla Martin-Samos, Luigi Giacomazzi, 2015, objavljeni znanstveni prispevek na konferenci

Najdeno v: osebi
Ključne besede: germanium dioxide, defects, density-functional theory, EPR
Objavljeno: 03.10.2018; Ogledov: 606; Prenosov: 0
.pdf Polno besedilo (575,92 KB)

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Characterization of Mg low-index surfaces by first-principles
Miha Gunde, 2017, magistrsko delo

Opis: 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.
Najdeno v: osebi
Ključne besede: Density Functional Theory, first-principle calculations, Mg surface, Surface Core-Level Shift, surface relaxation, surface reconstruction
Objavljeno: 04.07.2017; Ogledov: 2205; Prenosov: 1925
.pdf Polno besedilo (1,77 MB)

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Evidence of enhanced photocurrent response in corannulene films
Nadya Patukhova, Layla Martin Samos, Egona Pavlica, Gvido Bratina, 2017, izvirni znanstveni članek

Opis: 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.
Najdeno v: osebi
Ključne besede: Coranulene, photoconductivity, thin layers, photoexcitation
Objavljeno: 26.09.2017; Ogledov: 975; Prenosov: 84
.pdf Polno besedilo (644,91 KB)

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Ni-Ion and γ-Ray Irradiated Silica-Based Glasses Characterized by Luminescence and Raman Spectroscopies
Matjaz Valant, Layla Martin Samos, Matia Fanetti, 2018, izvirni znanstveni članek

Najdeno v: osebi
Ključne besede: obsevanje, luminiscenca, ramansko sipanje
Objavljeno: 03.09.2018; Ogledov: 364; Prenosov: 0
.pdf Polno besedilo (2,02 MB)

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