1. Initial oxidation of low index Mg surfaces investigated by SCLS and DFTZhe Xing, Mattia Fanetti, Sandra Gardonio, Elsebeth Schröder, Dmytro Orlov, 2024, original scientific article Keywords: oxidation mechanism, surface core level shift, density functional theory, surface reconstruction, magnesium oxidation
Published in RUNG: 25.07.2024; Views: 763; Downloads: 3
 Full text (7,92 MB) |
2. Giant and tunable out-of-plane spin polarization of topological antimonenePolina M. Sheverdyaeva, Conor Hogan, Gustav Bihlmayer, Jun Fujii, Ivana Vobornik, Matteo Jugovac, Asish K. Kundu, Sandra Gardonio, Zipporah Rini Benher, Giovanni di Santo, 2023, original scientific article Keywords: density functional theory, spin-resolved ARPES, electronic structure, topological insulators, 2D materials, antimonene
Published in RUNG: 18.07.2023; Views: 1588; Downloads: 5
Full text (4,26 MB)
This document has many files! More... |
3. Infrared spectra in amorphous alumina : a combined ab initio and experimental studyLuigi Giacomazzi, Nikita S. Shcheblanov, Mikhail E. Povarnitsyn, Yanbo Li, Andraž Mavrič, Barbara Zupančič, Jože Grdadolnik, Alfredo Pasquarello, 2023, original scientific article Abstract: We present a combined study based on the experimental measurements of an infrared (IR) dielectric function and first-principles calculations of IR spectra and the vibrational density of states (VDOS) of amorphous alumina (am−Al2O3). In particular, we show that the main features of the imaginary part of the dielectric function ε2(ω) at ∼380 and 630 cm−1 are related to the motions of threefold-coordinated oxygen atoms, which are the vast majority of oxygen atoms in am-Al2O3. Our analysis provides an alternative point of view with respect to an earlier suggested assignment of the vibrational modes, which relates them to the stretching and bending vibrational modes of AlOn (n=4, 5, and 6) polyhedra. Our assignment is based on the additive decomposition of the VDOS and ε2(ω) spectra, which shows that (i) the band at ∼380cm−1 features oxygen motions occurring in a direction normal to the plane defined by the three nearest-neighbor aluminum atoms, i.e., out-of-plane motions of oxygen atoms; (ii) Al-O stretching vibrations (i.e., in-plane motions of oxygen atoms) appear at frequencies above ∼500cm−1, which characterize the vibrational modes underlying the band at ∼630cm−1. Aluminum and fourfold-coordinated oxygen atoms contribute uniformly to the VDOS and ε2(ω) spectra in the frequency region ∼350–650 cm−1 without causing specific features. Our numerical results are in good agreement with the previous and presently obtained experimental data on the IR dielectric function of am−Al2O3 films. Finally, we show that the IR spectrum can be modeled successfully by assuming isotropic Born charges for aluminum atoms and fourfold-coordinated oxygen atoms, while requiring the use of three parameters, defined in a local reference frame, for the anisotropic Born charges of threefold-coordinated oxygen atoms.
Keywords: dielectric properties, microstructure, amorphous materials, density functional calculations, infrared techniques, aluminium oxide
Published in RUNG: 10.05.2023; Views: 2005; Downloads: 9
 Link to full text
This document has many files! More... |
4. Ultrafast relaxation of photoexcited superfluid He nanodropletsM. Mudrich, A.C. LaForge, A. Ciavardini, P. O'Keeffe, C. Callegari, M. Coreno, A. Demidovich, M. Devetta, M. Di Fraia, M. Drabbels, P. Finetti, O. Gessner, C. Grazioli, A. Hernando, D.M. Neumark, Y. Ovcharenko, P. Piseri, O. Plekan, K.C. Prince, R. Richter, M.P. Ziemkiewicz, T. Moller, J. Eloranta, M. Pi, M. Barranco, F. Stienkemeier, 2020, original scientific article Keywords: helium, helium nanodroplet, nanomaterial, density functional theory, dipole, excitation, ionization, photoelectron spectroscopy, photoexcitation, photon, simulation, ultraviolet radiation, ultrafast photoemission, free electron laser, ultrafast spectrscopy
Published in RUNG: 20.01.2022; Views: 2356; Downloads: 0
This document has many files! More... |
5. Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-FormylindoleAurora Ponzi, Elisa Bernes, Daniele Toffoli, Giovanna Fronzoni, Carlo Callegari, Alessandra Ciavardini, Michele Di Fraia, Robert Richter, Kevin Charles Prince, Hanan Sa'adeh, Michele Devetta, Davide Faccialà, Caterina Vozzi, Lorenzo Avaldi, Paola Bolognesi, Mattea Castrovilli, Daniele Catone, Marcello Coreno, Oksana Plekan, 2021, original scientific article Keywords: Carbon and nitrogen, General description, Hybrid functional, Near-edge X-ray absorption fine structure spectrum, Relevant features, Rydberg character, Theoretical spectra, Time dependent density functional theory
Published in RUNG: 19.01.2022; Views: 2589; Downloads: 0
This document has many files! More... |
6. |
7. |
8. 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: 6786; Downloads: 2111
Full text (1,77 MB) |
9. 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, original scientific article Abstract: 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.
Keywords: phthalocyanine, Au(110), gold, surface, DFT, density functional theory, calculation, simulation
Published in RUNG: 13.10.2016; Views: 5649; Downloads: 0
This document has many files! More... |
10. 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, original scientific article Abstract: 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.
Keywords: STM, LEED, DFT, density functional theory, phthalocyanine, Au(110), gold, surface
Published in RUNG: 13.10.2016; Views: 5390; Downloads: 0
This document has many files! More... |
