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Electronic and magnetic properties of isolated atoms on surfaces
Sandra Gardonio, C. Grazioli, 2013, objavljeni povzetek znanstvenega prispevka na konferenci

Najdeno v: ključnih besedah
Povzetek najdenega: ...materials, magnetic properties of nanostructures, photoemission, photoelectron spectra, ...
Ključne besede: electron states in nanoscale materials, magnetic properties of nanostructures, photoemission, photoelectron spectra
Objavljeno: 06.05.2014; Ogledov: 2499; Prenosov: 9
URL Polno besedilo (0,00 KB)

3.
Edge profiles in K shell photoabsorption spectra of gaseous hydrides of 3p elements and homologues
Giuliana Aquilanti, Alojz Kodre, Iztok Arčon, Robert Hauko, Jana Padežnik Gomilšek, izvirni znanstveni članek

Opis: Photoabsorption spectra of gaseous hydrides of 3p elements (PH3, H2S, HCl) are measured in the energy region of photoexcitations pertaining to K edge. The analysis of the edge profile is extended to hydrides of 4p series (GeH4, AsH3, H2Se, HBr) from an earlier experiment, and to published spectra of 2p hydrides (CH4, NH3, H2O, HF) and noble gases Ar, Kr and Ne and SiH4. The edge profiles are modelled with a linear combination of lorentzian components, describing excitations to individual bound states and to continuum. Transition energies and probabilities are also calculated in the non-relativistic molecular model of the ORCA code, in good agreement with the experiment. Edge profiles in the heavier homologues are closely similar, the symmetry of the molecule governs the transitions to the lowest unoccupied orbitals. In 2p series the effect of the strong nuclear potential prevails. Transitions to higher, atomic-like levels remain very much the same as in free atoms.
Najdeno v: ključnih besedah
Ključne besede: X-ray absorption spectra, gaseous hydrides, 3p K-edge spectra, DFT
Objavljeno: 23.08.2017; Ogledov: 978; Prenosov: 0
.pdf Polno besedilo (703,57 KB)

4.
Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles
Alfredo Pasquarello, Luigi Giacomazzi, 2007, izvirni znanstveni članek

Najdeno v: ključnih besedah
Ključne besede: SiO2, GeO2, glasses, ab-initio, vibrational spectra, Raman
Objavljeno: 16.10.2018; Ogledov: 574; Prenosov: 0
.pdf Polno besedilo (228,60 KB)

5.
Smooth Anosov flows: correlation spectra and stability
Oliver Butterley, Carlangelo Liverani, 2007, izvirni znanstveni članek

Najdeno v: ključnih besedah
Ključne besede: Anosov flows, correlation spectra, stability
Objavljeno: 26.10.2018; Ogledov: 387; Prenosov: 0
.pdf Polno besedilo (485,36 KB)

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First-principles investigation of electronic, structural, and vibrational properties of a-Si3N4
Paolo Umari, Luigi Giacomazzi, 2009, izvirni znanstveni članek

Najdeno v: ključnih besedah
Ključne besede: silicon nitride, first-principles, Raman, vibrational spectra
Objavljeno: 15.10.2018; Ogledov: 506; Prenosov: 0
.pdf Polno besedilo (891,47 KB)

8.
Vibrational properties of vitreous GeSe2 with the Becke–Lee–Yang–Parr density functional
Carlo Massobrio, Luigi Giacomazzi, Alfredo Pasquarello, 2011, izvirni znanstveni članek

Najdeno v: ključnih besedah
Povzetek najdenega: ...GeSe2, glass, vibrational spectra, BLYP, Raman, first-principles, DFT, ab-initio...
Ključne besede: GeSe2, glass, vibrational spectra, BLYP, Raman, first-principles, DFT, ab-initio
Objavljeno: 15.10.2018; Ogledov: 530; Prenosov: 0
.pdf Polno besedilo (219,51 KB)

9.
First principles vibrational spectra of tetrahedrally-bonded glasses: sio2, geo2 and gese2
Luigi Giacomazzi, 2007, doktorska disertacija

Najdeno v: ključnih besedah
Ključne besede: Silica, Germania, Chalcogenide Glasses, Vibrational Spectra, Raman Spectroscopy, Infrared, First-principles
Objavljeno: 31.01.2019; Ogledov: 636; Prenosov: 0
.pdf Polno besedilo (2,03 MB)

10.
Effects of the molecular potential on coexcitations of valence electrons in the K-shell photoeffect of 3p and 4p elements
Robert Hauko, Jana Padežnik Gomilšek, Alojz Kodre, Iztok Arčon, Giuliana Aquilanti, 2019, izvirni znanstveni članek

Opis: Photoabsorption spectra of gaseous hydrides of 3p (PH3, H2S, HCl) and 4p elements (GeH4, AsH3 , H2Se, HBr) are measured in the energy region within 50 eV above the K edge, to study coexcitations of valence electrons by photoeffect in the K shell. The analysis of the valence coexcitations is extended to Ar, Kr, and SiH4. Relative probabilities and energies of states in the individual coexcitation channels are recovered by modeling the spectral features with a minimal ansatz based on the features in the contiguous noble gas. The extracted parameters are compared to the results of theoretical calculations for molecules (ORCA code) and free atoms (Hartree-Fock code). The experimental results confirm that the valence coexcitations in the 3p and 4p hydride molecules can be satisfactorily described by a two-step process, with the shake of the outer electron following the excitation of the core electron. The total probability—relative to the K-edge jump—of the shake-up processes shows a steady decrease from 19% in Si to 14% in Cl, and from 15% in Ge to 12% in Br. The experimental values for Ar (12%) and Kr (10%) are in accord with the trend. The dominant contribution is the transition to quasiatomic orbitals, in contrast with the deeper coexcitation channels in hydride molecules where transition to molecular orbitals prevails.
Najdeno v: ključnih besedah
Povzetek najdenega: ...core electron. The total probability—relative to the K-edge jump—of the shake-up processes shows a steady decrease... ...Photoabsorption spectra of gaseous hydrides of 3p (PH3, H2S,...
Ključne besede: X-ray absorption spectra, gaseous hydrides, 3p K-edge spectra, DFT
Objavljeno: 05.09.2019; Ogledov: 256; Prenosov: 0
.pdf Polno besedilo (926,96 KB)

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