Dr. Elena Voloshina

Profil

• Lokale Korrelationsmethode für Metalle: ein Schritt in Richtung allgemeiner Ansatz

  Quelle ↗

  Förderer: DFG Eigene Stelle (Sachbeihilfe) Zeitraum: 07/2013 - 08/2017 Projektleitung: Dr. Elena Voloshina

• SFB 1109/1: Wechselwirkung zwischen Wasser und Metalloxidoberflächen: Computergestützte Studien an Dünnschichtmodellen (TP C02)

  Quelle ↗

  Förderer: DFG Sonderforschungsbereich Zeitraum: 04/2014 - 12/2017 Projektleitung: Dr. Elena Voloshina

• SPP 1459: Graphen Nanoflocken mit schwacher Substrat-Kopplung: Atomare Struktur, elektronische Zustände und Manipulation

  Quelle ↗

  Förderer: DFG Schwerpunktprogramm Zeitraum: 01/2014 - 03/2017 Projektleitung: Dr. Elena Voloshina

• Ionera Technologies GmbH

  PT

  84 Treffer59.7%
  • EU: Monomer Sequence Control in Polymers: Toward Next-Generation Precision Materials (EURO-SEQUENCES)
    P

    59.7%

• Peugeot Citroen Automobiles S.A.

  PT

  87 Treffer59.7%
  • EU: Monomer Sequence Control in Polymers: Toward Next-Generation Precision Materials (EURO-SEQUENCES)
    P

    59.7%

• InnovationLab GmbH

  PT

  113 Treffer58.2%
  • Interfaces in opto-electronic thin film multilayer devices
    P

    58.2%

• RISC Software GmbH

  P

  80 Treffer56.8%
  • EU: Scattering Amplitudes: From Geometry to EXperiment (SAGEX)
    P

    56.8%

• BioModics ApS

  P

  4 Treffer56.6%
  • EU: Stardust (STD)
    P

    56.6%

• Spinverse

  P

  4 Treffer56.6%
  • EU: Stardust (STD)
    P

    56.6%

• Vlaams Instituut voor Biotechnologie

  P

  4 Treffer56.6%
  • EU: Stardust (STD)
    P

    56.6%

• TechOnYou Srl

  PT

  111 Treffer56.3%
  • EU: Hybrid Organic/Inorganic Memory Elements for Integration of Electronic and Photonic Circuitry (HYMEC)
    P

    56.3%

• Magwel NV

  PT

  42 Treffer55.7%
  • EU: Simulation in Multiscale Physical and Biological Systems (STIMULATE)
    P

    55.7%

• NVIDIA GmbH

  PT

  42 Treffer55.7%
  • EU: Simulation in Multiscale Physical and Biological Systems (STIMULATE)
    P

    55.7%

• On the physisorption of water on graphene: a CCSD(T) study

  2011

  Physical Chemistry Chemical Physics · 208 Zitationen · DOI

  The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of graphene, e.g. adsorption of graphene on different substrates or different molecules on its surface. In all cases the so-called dispersion or van der Waals interactions can play a crucial role in the mechanism, which describes the modification of electronic structure of graphene. The adsorption of water on graphene is not very accurately reproduced in the standard density functional theory (DFT) calculations and highly-accurate quantum-chemical treatments are required. A possibility to apply wavefunction-based methods to extended systems is the use of local correlation schemes. The adsorption energies obtained in the present work by means of CCSD(T) are much higher in magnitude than the values calculated with standard DFT functional although they agree that physisorption is observed. The obtained results are compared with the values available in the literature for binding of water on the graphene-like substrates.

• Induced magnetism of carbon atoms at the graphene/Ni(111) interface

  2010

  Applied Physics Letters · 187 Zitationen · DOI

  We report an element-specific investigation of electronic and magnetic properties of the graphene/Ni(111) system. Using x-ray magnetic circular dichroism, the occurrence of an induced magnetism of the carbon atoms in the graphene layer is observed. We attribute this magnetic moment to the strong hybridization between C π and Ni 3d valence band states. The net magnetic moment of carbon in the graphene layer is estimated to be in the range of 0.05–0.1 μB per atom.

• Electronic structure and magnetic properties of the graphene/Fe/Ni(111) intercalation-like system

  2011

  Physical Chemistry Chemical Physics · 116 Zitationen · DOI

  The electronic structure and magnetic properties of the graphene/Fe/Ni(111) system were investigated via combination of the density functional theory calculations and electron-spectroscopy methods. This system was prepared via intercalation of thin Fe layers (1 ML) underneath graphene on Ni(111) and its inert properties were verified by means of photoelectron spectroscopy. Intercalation of iron in the space between graphene and Ni(111) changes drastically the magnetic response from the graphene layer that is explained by the formation of the highly spin-polarized 3d(z(2)) quantum-well state in the thin iron layer.

• Water adsorption and O-defect formation on Fe₂O₃(0001) surfaces

  2016

  Physical Chemistry Chemical Physics · 114 Zitationen · DOI

  The stability and reactivity of the hematite, Fe₂O₃(0001) surface are studied by density functional theory including an on-site Coulomb term (DFT+U). Even under oxygen rich conditions, the metal-terminated surface is shown to be stable. On this surface termination, the isolated water molecule forms a heterolytically dissociated structure with the OH^- group attached to a surface Fe³⁺ ion and the proton to a surface O^2- ion. Dissociative adsorption is strongly enhanced at oxygen vacancy sites. Here, the OH^- group fills the oxygen vacancy site. Dehydrogenation accompanied by defect healing is favoured compared to water desorption (178 kJ mol^-1 compared to 236 kJ mol^-1). The water adsorption energies (at 0 K) for the clean and defective surfaces are 100 kJ mol^-1 and 288 kJ mol^-1, respectively.

• Structural and electronic properties of the graphene/Al/Ni(111) intercalation system

  2011

  New Journal of Physics · 114 Zitationen · DOI

  Abstract. Decoupling of the graphene layer from the ferromagnetic substrate via intercalation of sp metal has recently been proposed as an effective way to realize single-layer graphene-based spin-filter. Here, the structural and electronic properties of the prototype system, graphene/Al/Ni(111), are investigated via combination of electron diffraction and spectroscopic methods. These studies are accompanied by state-of-the-art electronic structure calculations. The properties of this prospective Al-intercalation-like system and its possible implementations in future graphene-based devices are discussed.

• Graphene on Rh(111): Scanning tunneling and atomic force microscopies studies

  2012

  Applied Physics Letters · 109 Zitationen · DOI

  The electronic and crystallographic structure of the graphene/Rh(111) moiré lattice is studied via combination of density-functional theory calculations and scanning tunneling and atomic force microscopy (STM and AFM). Whereas the principal contrast between hills and valleys observed in STM does not depend on the sign of applied bias voltage, the contrast in atomically resolved AFM images strongly depends on the frequency shift of the oscillating AFM tip. The obtained results demonstrate the perspectives of application atomic force microscopy/spectroscopy for the probing of the chemical contrast at the surface.

• Photochromism of Spirooxazines in Homogeneous Solution and Phospholipid Liposomes

  1998

  Journal of the American Chemical Society · 107 Zitationen · DOI

  The photochromic behavior of several spirooxazines (SO) containing phenanthrene or phenanthroline moieties in the oxazine part of molecules has been investigated in several solvents and phosphatidylcholine (PC) liposomes. The solvatochromic properties of the merocyanine (MC) forms of these dyes were used to probe their location within the PC membrane. Transient spectroscopic measurements revealed that, when first formed by photoexcitation, the MC forms of phenanthroline-containing spirooxazines were located at relatively nonpolar sites within the membrane, but they subsequently moved to a more polar environment typical of the aqueous−organic interface. The characteristic time for this intersite movement was τ ≈ 10-3 s, corresponding to a diffusion coefficient of D ≈ 10-11 cm2 s-1. In contrast, these spectral shifts were not observed when PC liposome-bound SO containing the phenanthrene moiety were photoexcited, suggesting that either intersite diffusion was more rapid for these compounds or the initially formed MC (and its spiro precursor) were located in a more polar microenvironment. The rate of thermal ring-closing following UV photoexcitation decreased modestly when either an electron-withdrawing group was present on the MC oxazine ring or an electron-donating group was present on the MC indoline ring. A dramatic increase in the ring-closing rate was observed for an o-phenanthroline-containing SO coordinated to a Ru(bpy)22+ metal center, an effect attributable to strong donation of electron density from the Ru(II) d-orbitals into the ligand π*-orbitals.

• Structural and electronic properties of epitaxial multilayer h-BN on Ni(111) for spintronics applications

  2016

  Scientific Reports · 104 Zitationen · DOI

  Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to a large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and to close-packed surfaces of fcc-Ni(111) and hcp-Co(0001). Epitaxial deposition of h-BN on ferromagnetic metals is aimed at small interface scattering of charge and spin carriers. We report on the controlled growth of h-BN/Ni(111) by means of molecular beam epitaxy (MBE). Structural and electronic properties of this system are investigated using cross-section transmission electron microscopy (TEM) and electron spectroscopies which confirm good agreement with the properties of bulk h-BN. The latter are also corroborated by density functional theory (DFT) calculations, revealing that the first h-BN layer at the interface to Ni is metallic. Our investigations demonstrate that MBE is a promising, versatile alternative to both the exfoliation approach and chemical vapour deposition of h-BN.

• Electronic structure and imaging contrast of graphene moiré on metals

  2013

  Scientific Reports · 103 Zitationen · DOI

  Realization of graphene moiré superstructures on the surface of 4d and 5d transition metals offers templates with periodically modulated electron density, which is responsible for a number of fascinating effects, including the formation of quantum dots and the site selective adsorption of organic molecules or metal clusters on graphene. Here, applying the combination of scanning probe microscopy/spectroscopy and the density functional theory calculations, we gain a profound insight into the electronic and topographic contributions to the imaging contrast of the epitaxial graphene/Ir(111) system. We show directly that in STM imaging the electronic contribution is prevailing compared to the topographic one. In the force microscopy and spectroscopy experiments we observe a variation of the interaction strength between the tip and high-symmetry places within the graphene moiré supercell, which determine the adsorption sites for molecules or metal clusters on graphene/Ir(111).

• Electronic, magnetic and optical properties of MnPX₃ (X = S, Se) monolayers with and without chalcogen defects: a first-principles study

  2020

  RSC Advances · 87 Zitationen · DOI

  Based on density functional theory (DFT), we performed first-principles studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenides MnPX₃ (X = S and Se). The calculated interlayer cleavage energies of the MnPX₃ monolayers indicate the energetic possibility to be exfoliated from the bulk phase, with good dynamical stability confirmed by the absence of imaginary contributions in the phonon spectra. The MnPX₃ monolayers are both Néel antiferromagnetic (AFM) semiconductors with direct band gaps falling into the visible optical spectrum. Magnetic interaction parameters were extracted within the Heisenberg model to investigate the origin of the AFM state. Three in-plane magnetic exchange parameters play an important role in the robust AFM configuration of Mn ions. The Néel temperatures (<i>T</i> _N) were estimated by means of Monte Carlo simulations, obtaining theoretical <i>T</i> _N values of 103 K and 80 K for 2D MnPS₃ and MnPSe₃, respectively. With high spin state Mn ions arranged in honeycomb lattices, the spin-degenerated band structures exhibit valley polarisation and were investigated in different biaxial in-plain strains, considering the spin-orbital coupling (SOC). 2D MnPX₃ monolayers show excellent performance in terms of the optical properties, and the absorption spectra were discussed in detail to find the transition mechanism. Different amounts and configurations of chalcogen vacancies were introduced into the MnPX₃ monolayers, and it was found that the electronic structures are heavily affected depending on the vacancy geometric structure, leading to different magnetic state and absorption spectra of defected MnPX₃ systems.

• Understanding the origin of band gap formation in graphene on metals: graphene on Cu/Ir(111)

  2014

  Scientific Reports · 77 Zitationen · DOI

  Understanding the nature of the interaction at the graphene/metal interfaces is the basis for graphene-based electron- and spin-transport devices. Here we investigate the hybridization between graphene- and metal-derived electronic states by studying the changes induced through intercalation of a pseudomorphic monolayer of Cu in between graphene and Ir(111), using scanning tunnelling microscopy and photoelectron spectroscopy in combination with density functional theory calculations. We observe the modifications in the band structure by the intercalation process and its concomitant changes in the charge distribution at the interface. Through a state-selective analysis of band hybridization, we are able to determine their contributions to the valence band of graphene giving rise to the gap opening. Our methodology reveals the mechanisms that are responsible for the modification of the electronic structure of graphene at the Dirac point, and permits to predict the electronic structure of other graphene-metal interfaces.

• Structural and electronic properties of graphene nanoflakes on Au(111) and Ag(111)

  2016

  Scientific Reports · 72 Zitationen · DOI

  We investigate the electronic properties of graphene nanoflakes on Ag(111) and Au(111) surfaces by means of scanning tunneling microscopy and spectroscopy as well as density functional theory calculations. Quasiparticle interference mapping allows for the clear distinction of substrate-derived contributions in scattering and those originating from graphene nanoflakes. Our analysis shows that the parabolic dispersion of Au(111) and Ag(111) surface states remains unchanged with the band minimum shifted to higher energies for the regions of the metal surface covered by graphene, reflecting a rather weak interaction between graphene and the metal surface. The analysis of graphene-related scattering on single nanoflakes yields a linear dispersion relation E(k), with a slight p-doping for graphene/Au(111) and a larger n-doping for graphene/Ag(111). The obtained experimental data (doping level, band dispersions around EF, and Fermi velocity) are very well reproduced within DFT-D2/D3 approaches, which provide a detailed insight into the site-specific interaction between graphene and the underlying substrate.

• Graphene on Rh(111): STM and AFM studies

  2012

  arXiv (Cornell University) · 69 Zitationen · DOI

  The electronic and crystallographic structure of the graphene/Rh(111) moiré lattice is studied via combination of density-functional theory calculations and scanning tunneling and atomic force microscopy (STM and AFM). Whereas the principal contrast between hills and valleys observed in STM does not depend on the sign of applied bias voltage, the contrast in atomically resolved AFM images strongly depends on the frequency shift of the oscillating AFM tip. The obtained results demonstrate the perspectives of application atomic force microscopy/spectroscopy for the probing of the chemical contrast at the surface.

• Interaction of Pyridine Derivatives with a Gold (111) Surface as a Model for Adsorption to Large Nanoparticles

  2013

  The Journal of Physical Chemistry C · 59 Zitationen · DOI

  In recent years pyridine derivatives, namely 4-(N,N-dimethylamino)pyridine and 4-methoxypyridine, were found to be excellent agents for the stabilization of gold nanoparticles. In order to gain a better understanding of these systems we have simulated the interaction of gold nanoparticles with pyridine and pyridine derivatives with donor substituents in position 4 by quantum-chemical calculations. The relatively large nanoparticles were modeled by the most stable and relevant surface, Au(111). To account for dispersion effects within the density functional theory approach a dispersion correction in the D3 scheme was applied. Due to the dispersion effects the preferred orientation on Au(111) changed from perpendicular for pyridine to parallel for pyridine derivatives. In addition, the adsorption at edges and corner sites of nanoparticles was considered through the use of gold ad-atoms on the surface. For the pyridine–gold interaction a change of the nature of binding was observed.

• <i>In Situ</i> Fabrication Of Quasi-Free-Standing Epitaxial Graphene Nanoflakes On Gold

  2014

  ACS Nano · 57 Zitationen · DOI

  Addressing the multitude of electronic phenomena theoretically predicted for confined graphene structures requires appropriate in situ fabrication procedures yielding graphene nanoflakes (GNFs) with well-defined geometries and accessible electronic properties. Here, we present a simple strategy to fabricate quasi-free-standing GNFs of variable sizes, performing temperature programmed growth of graphene flakes on the Ir(111) surface and subsequent intercalation of gold. Using scanning tunneling microscopy (STM), we show that epitaxial GNFs on a perfectly ordered Au(111) surface are formed while maintaining an unreconstructed, singly hydrogen-terminated edge structure, as confirmed by the accompanying density functional theory (DFT) calculations. Using tip-induced lateral displacement of GNFs, we demonstrate that GNFs on Au(111) are to a large extent decoupled from the Au(111) substrate. The direct accessibility of the electronic states of a single GNF is demonstrated upon analysis of the quasiparticle interference patterns obtained by low-temperature STM. These findings open up an interesting playground for diverse investigations of graphene nanostructures with possible implications for device fabrication.

• Kinetic and Thermodynamic Investigations of the Photochromism and Solvatochromism of Semipermanent Merocyanines

  2001

  The Journal of Physical Chemistry A · 55 Zitationen · DOI

  The photochromic and solvatochromic behavior of four phenanthroline-containing spirooxazines bearing various alkyl long-chain substituents has been investigated in different polar and nonpolar solvents at various temperatures. These derivatives always appeared in an equilibrium mixture of spiro forms and open merocyanines. Depending on the substituents and the solvents, the percentage of the spontaneous merocyanine open form ranged from less than 10% to more than 30%. These results have been corroborated by independent NMR and photokinetic analysis. The main spectroscopic, thermodynamic, and photochromic parameters of such photo- and solvatochromic systems have been determined. Special illustrative diagrams showing quantitative substituent and solvent effects on absorption wavelengths, molar absorption coefficients, thermal equilibrium, interconversion rate constant, and quantum yields have been established. The two O-alkyl long-chain-substituted compounds 3 and 4 behave similarly, as do the N-alkyl derivatives 1 and 2. Opposition between polar and nonpolar solvents was also clearly illustrated. A global energy diagram including a short-lived cisoid merocyanine intermediate allows the interpretation of all solvent and temperature effects in terms of the relative solvation of the various short- and long-lived species and transition states.

• Polyketides from the marine-derived fungus Ascochyta salicorniae and their potential to inhibit protein phosphatases

  2006

  Organic & Biomolecular Chemistry · 51 Zitationen · DOI

  Chemical investigation of the marine fungus Ascochyta salicorniae led to the isolation of two new epimeric compounds, ascolactones A (1) and B (2), in addition to the structurally-related polyketides hyalopyrone (3), ascochitine (4), ascochital (5) and ascosalipyrone (6). The absolute configurations of the epimeric compounds 1 and 2 were assigned as (1R,9R) and (1S,9R), respectively, through simulation of the chiroptical properties using quantum-chemical CD calculations, and chiral GC-MS subsequent to oxidative cleavage (Baeyer-Villiger oxidation) of the side chain. In silico screening using the PASS software identified some of the A. salicorniae compounds (1-6) as potential inhibitors of protein phosphatases. Compound was found to inhibit the enzymatic activity of MPtpB with an IC(50) value of 11.5 microM.

• Theoretical study on the adsorption of pyridine derivatives on graphene

  2011

  Chemical Physics Letters · 45 Zitationen · DOI

• Embedding procedure for <i>ab initio</i> correlation calculations in group II metals

  2007

  The Journal of Chemical Physics · 43 Zitationen · DOI

  In order to apply ab initio wave-function-based correlation methods to metals, it is desirable to split the calculation into a mean-field part and a correlation part. Whereas the mean-field part (here Hartree-Fock) is performed in the extended periodic system, it is necessary to use for the correlation part local wave-function-based correlation methods in finite fragments of the solid. For these finite entities it is necessary to construct an embedding. The authors suggest an embedding scheme which has itself no metallic character but can mimic the metal in the internal region, where the atoms are correlated. With this embedding it is also possible to localize the metallic orbitals in the central part. The long-range nonadditive contributions of metallicity and correlation are treated with the method of increments. In this paper they present different ways to construct such an embedding and discuss the influence of the embedding on the correlation energy of the solid.

• Performance of Dispersion-Corrected DFT for the Weak Interaction between Aromatic Molecules and Extended Carbon-Based Systems

  2015

  The Journal of Physical Chemistry C · 42 Zitationen · DOI

  The performance of different DFT approaches in combination with dispersion correction is studied for the interaction between aromatic molecules and extended carbon-based materials on the example of the pyridine–graphene system. The basic interaction is modeled using graphene fragments of increasing size as well as periodic boundary conditions. Different DFT-D2/D3 methods are tested for small and medium fragment systems in comparison to wave-function-based CCSD(T) and SCS-MP2 approaches. Furthermore, the adsorption energy between pyridine and extended graphene sheets or periodic modeled graphene calculated by DFT-D2/D3 or nonlocal correlation functionals (vdW-DF) is compared to experimental values. The study of DFT-D performance along different scales reveals the dispersion correction as too strong along increasing graphene fragment sizes. Finally, this leads to different methodology advice for small and extended pyridine–graphene systems.

• Decoupling of graphene from Ni(111) via formation of an interfacial NiO layer

  2017

  Carbon · 41 Zitationen · DOI

• Correlations in the Electronic Structure of van der Waals NiPS₃ Crystals: An X-ray Absorption and Resonant Photoelectron Spectroscopy Study

  2021

  The Journal of Physical Chemistry Letters · 39 Zitationen · DOI

  The electronic structure of high-quality van der Waals NiPS₃ crystals was studied using near-edge X-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES) in combination with density functional theory (DFT) approach. The experimental spectroscopic methods, being element specific, allow one to discriminate between atomic contributions in the valence and conduction band density of states and give direct comparison with the results of DFT calculations. Analysis of the NEXAFS and ResPES data allows one to identify the NiPS₃ material as a charge-transfer insulator. Obtained spectroscopic and theoretical data are very important for the consideration of possible correlated-electron phenomena in such transition-metal layered materials, where the interplay between different degrees of freedom for electrons defines their electronic properties, allowing one to understand their optical and transport properties and to propose further possible applications in electronics, spintronics, and catalysis.

• Interaction of Water Molecules with the α-Fe₂O₃(0001) Surface: A Combined Experimental and Computational Study

  2019

  The Journal of Physical Chemistry C · 38 Zitationen · DOI

  The interaction of water with the basal plane (0001) of α-Fe2O3 (hematite) is a fundamental and challenging topic in the fields of surface science and earth science. Despite intensive investigations, many issues remain unclear especially due to the lack of direct spectroscopic evidence. Here, water adsorption on the pristine Fe-terminated α-Fe2O3(0001) surface was investigated by polarization-dependent infrared reflection absorption spectroscopy and X-ray photoelectron spectroscopy in conjunction with calculations from density functional theory. The combined results provide solid evidence that the interaction of water with α-Fe2O3(0001) is dominated by the heterolytic dissociation yielding an OwD species coordinated in atop-configuration to surface Fe3+ and an OsD species resulting from the deuterium/hydrogen transfer to an adjacent substrate O2–. Both isolated hydroxyl groups do not feature any hydrogen bonding, while the intact water molecules were identified as minor species that are bound to surface Fe3+ ions and interact via a relatively strong H-bonding with substrate oxygen. Water adsorption on α-Fe2O3(0001) at 230 and 200 K leads to the formation of water thin films including bilayers and multilayers, which are characterized by different types of intermolecular H-bonds.

• Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene

  2014

  The Journal of Chemical Physics · 38 Zitationen · DOI

  In this work we propose a general strategy to calculate accurate He–surface interaction potentials. It extends the dispersionless density functional approach recently developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] to adsorbate-surface interactions by including periodic boundary conditions. We also introduce a scheme to parametrize the dispersion interaction by calculating two- and three-body dispersion terms at coupled cluster singles and doubles and perturbative triples (CCSD(T)) level via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. The performance of the composite approach is tested on 4He/graphene by determining the energies of the low-lying selective adsorption states, finding an excellent agreement with the best available theoretical data. Second, the capability of the approach to describe dispersionless correlation effects realistically is used to extract dispersion effects in time-dependent density functional simulations on the collision of 4He droplets with a single graphene sheet. It is found that dispersion effects play a key role in the fast spreading of the 4He nanodroplet, the evaporation-like process of helium atoms, and the formation of solid-like helium structures. These characteristics are expected to be quite general and highly relevant to explain experimental measurements with the newly developed helium droplet mediated deposition technique.

• Theoretical description of X-ray absorption spectroscopy of the graphene-metal interfaces

  2013

  The Journal of Chemical Physics · 38 Zitationen · DOI

  The present paper considers the application of the method of the near-edge X-ray absorption spectroscopy (NEXAFS) for the investigation of the graphene-based systems (from free-standing graphene to the metal-intercalation-like systems). The NEXAFS spectra for the selected systems are calculated in the framework of the approach, which includes the effects of the dynamic core-hole screening. The presented spectral changes from system to system are analysed with the help of the corresponding band-structure calculations. The obtained results are compared with available experimental data demonstrating the excellent agreement between theory and experiment. The direct correlation between the strength of the graphene interaction with the metallic substrate and the spectral distributions (shape and intensities of π* and σ* features in the C K NEXAFS spectra) is found that can be taken as a fingerprint for the description of interaction at the graphene/metal interface.

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Name

Dr. Elena Voloshina

Titel

Dr.

Fakultät

Mathematisch-Naturwissenschaftliche Fakultät

Institut

Institut für Chemie

Telefon

+49 30 2093-5576

HU-FIS-Profil

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26.4.2026, 01:13:38