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Mastering the growth of antimonene on ▫$Bi_2Se_3$▫ : strategies and insights
Roberto Flammini, Conor Hogan, Stefano Colonna, Fabio Ronci, Mauro Satta, Marco Papagno, Ziya S. Aliev, Sergey V. Eremeev, Zipporah Rini Benher, Sandra Gardonio, 2025, izvirni znanstveni članek

Opis: Antimonene, the two-dimensional phase of antimony, appears in two distinct allotropes when epitaxially grown on Bi2Se3: the puckered asymmetric washboard (α) and buckled honeycomb (β) bilayer structures. As-deposited antimony films exhibit varying proportions of single α and β structures. We identify the conditions necessary for ordered, pure-phase growth of single to triple β-antimonene bilayers. Additionally, we determine their electronic structure, work function, and characteristic core-level binding energies, offering an explanation for the relatively large chemical shifts observed among the different phases. This study not only establishes a protocol for achieving a single β phase of antimonene but also provides key signatures for distinguishing between the different allotropes using standard spectroscopic and microscopic techniques.
Ključne besede: density functional theory, electronic band structure, topological insulators, work functions, scanning tunneling microscopy, atomic structure, antimony, angle-resolved photoemission spectroscopy, core level shifts
Objavljeno v RUNG: 20.03.2025; Ogledov: 1147; Prenosov: 10
.pdf Celotno besedilo (2,71 MB)
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Paramagnetic centers in amorphous GeO2
Luigi Giacomazzi, Layla Martin-Samos, Nicolas Richard, 2015, objavljeni znanstveni prispevek na konferenci

Ključne besede: germanium dioxide, defects, density-functional theory, EPR
Objavljeno v RUNG: 03.10.2018; Ogledov: 5281; Prenosov: 0
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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.
Ključne besede: Density Functional Theory, first-principle calculations, Mg surface, Surface Core-Level Shift, surface relaxation, surface reconstruction
Objavljeno v RUNG: 04.07.2017; Ogledov: 7980; Prenosov: 2128
.pdf Celotno besedilo (1,77 MB)

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Formation of Hybrid Electronic States in FePc Chains Mediated by the Au(110) Surface
Maria 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.
Ključne besede: phthalocyanine, Au(110), gold, surface, DFT, density functional theory, calculation, simulation
Objavljeno v RUNG: 13.10.2016; Ogledov: 6626; Prenosov: 0
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Structural phases of ordered FePc-nanochains self-assembled on Au(110)
Betti Maria Grazia, Pierluigi Gargiani, Carlo Mariani, Roberto Biagi, Jun Fujii, Giorgio Rossi, Andrea Resta, Stefano Fabris, Sara Fortuna, Xavier Torrelles, Manvendra Kumar, Maddalena Pedio, 2012, izvirni znanstveni članek

Opis: Iron-phthalocyanine molecules deposited on the Au(110) reconstructed channels assemble into one-dimensional molecular chains, whose spatial distribution evolves into different structural phases at increasing molecular density. The plasticity of the Au channels first induces an ordered phase with a 5×5 symmetry, followed by a second long-range ordered structure composed by denser chains with a 5×7 periodicity with respect to the bare Au surface, as observed in the low-energy electron-diffraction (LEED) and grazing incidence X-ray diffraction (GIXRD) patterns. The geometry of the FePc molecular assemblies in the Au nanorails is determined by scanning tunneling microscopy (STM). For the 5×7 phases, the GIXRD analysis identifies a “4-3” rows profile along the [001] direction in the Au surface and an on-top FePc adsorption site, further confirmed by density functional theory (DFT) calculations. The latter also reveals the electronic mixing of the interface states. The chain assembly is driven by the molecule–molecule interaction and the chains interact with the Au nanorails via the central metal atom, while the chain–chain distance in the different structural phases is primarily driven by the plasticity of the Au surface.
Ključne besede: STM, LEED, DFT, density functional theory, phthalocyanine, Au(110), gold, surface
Objavljeno v RUNG: 13.10.2016; Ogledov: 6338; Prenosov: 0
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