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15. Ge(2), Ge(1) and Ge-E´ centers in irradiated Ge-doped silicaLayla Martin-Samos, Nicolas Richard, S. Girard, A. Boukenter, Youcef Ouerdane, Luigi Giacomazzi, 2015, izvirni znanstveni članek Najdeno v: ključnih besedah
Povzetek najdenega: ...silica, density-functional theory, defects, ...
Ključne besede: silica, density-functional theory, defects
Objavljeno: 17.05.2016; Ogledov: 2087; Prenosov: 65
 Polno besedilo (0,00 KB) |
16. Complementarity of Galactic radio and collider data in constraining WIMP dark matter modelsYann Mambrini, Michel H.G. Tytgat, Gabrijela Zaharijas, Brzan Zaldívar, 2012, izvirni znanstveni članek Najdeno v: ključnih besedah
Povzetek najdenega: ...dark matter theory, dark matter experiments, absorption, radiation, ...
Ključne besede: dark matter theory, dark matter experiments, absorption, radiation
Objavljeno: 09.05.2017; Ogledov: 1445; Prenosov: 11
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17. Ultra high energy neutrinosLili Yang, Cecilia Lunardini, Eray Sabancilar, 2013, izvirni znanstveni članek Najdeno v: ključnih besedah
Povzetek najdenega: ...energy, cosmic rays, cosmological neutrinos, cosmic ray theory, ...
Ključne besede: ultra high energy, cosmic rays, cosmological neutrinos, cosmic ray theory
Objavljeno: 09.05.2017; Ogledov: 1470; Prenosov: 12
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18. Structure-property relationships of curved aromatic materials from first principlesLayla Martin-Samos, Laura Zoppi, Kim K. Baldridge, 2014, izvirni znanstveni članek Najdeno v: ključnih besedah
Povzetek najdenega: ...organic molecules, organic crystals, many-body perturbation theory, optical properties, ...
Ključne besede: organic molecules, organic crystals, many-body perturbation theory, optical properties
Objavljeno: 16.06.2016; Ogledov: 1703; Prenosov: 76
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19. Molecule-Driven Substrate Reconstruction in the Two-Dimensional Self-Organization of Fe-Phthalocyanines on Au(110)Sara Fortuna, Pierluigi Gargiani, Maria Grazia Betti, Carlo Mariani, Arrigo Calzolari, Silvio Modesti, Stefano Fabris, 2012, izvirni znanstveni članek Opis: The structural patterns formed by molecular self-assembly at surfaces are usually controlled by the relative strengths of the intermolecular and molecule–substrate interactions. An additional steering effect is present when the substrate can easily reconstruct upon molecular adsorption, which therefore drives a self-templating effect on the metal support. This is here demonstrated for the model case of Fe-phthalocyanine molecules adsorbed on the Au(110) surface. Scanning tunneling microscopy shows that molecular adsorption promotes a local (1 × 5) surface reconstruction, which drives the assembly of molecular chains along the [11̅0] direction. The order and periodicity of the molecular assemblies are determined with low energy electron diffraction patterns. Density functional theory calculations reveal the energetic origins of the molecule-driven substrate reconstruction. Since the function of molecular overlayers at surfaces is strongly correlated to their structure, these results have implications in the design of new metal/molecular interfaces.
Najdeno v: ključnih besedah
Povzetek najdenega: ...low energy electron diffraction patterns. Density functional theory calculations reveal the energetic origins of the...
Ključne besede: self-assembly, phthalocyanine, Au(110), DFT, density functional theory, simulation, surface, recontruction
Objavljeno: 11.10.2016; Ogledov: 2124; Prenosov: 0
 Polno besedilo (2,97 MB) |
20. Formation of Hybrid Electronic States in FePc Chains Mediated by the Au(110) SurfaceMaria Grazia Betti, Pierluigi Gargiani, Carlo Mariani, Stefano Turchini, Nicola Zema, Sara Fortuna, Arrigo Calzolari, Stefano Fabris, 2012, izvirni znanstveni članek Opis: Iron–phthalocyanine (FePc) molecules deposited on the Au(110) surface self-organize in ordered chains driven by the reconstructed Au channels. The interaction process induces a rehybridization of the electronic states localized on the central metal atom, breaking the 4-fold symmetry of the molecular orbitals of the FePc molecules. The molecular adsorption is controlled by a symmetry-determined mixing between the electronic states of the Fe metal center and of the Au substrate, as deduced by photoemission and absorption spectroscopy exploiting light polarization. DFT calculations rationalize this mixing of the Fe and Au states on the basis of symmetry arguments. The calculated electronic structure reproduces the main experimental spectral features, which are associated to a distorted molecular structure displaying a trigonal bipyramidal geometry of the ligands around the metal center.
Najdeno v: ključnih besedah
Povzetek najdenega: ...phthalocyanine, Au(110), gold, surface, DFT, density functional theory, calculation, simulation...
Ključne besede: phthalocyanine, Au(110), gold, surface, DFT, density functional theory, calculation, simulation
Objavljeno: 13.10.2016; Ogledov: 2257; Prenosov: 0
Polno besedilo (3,25 MB) |
