Željko Šljivančanin

• Vinča Institute of Nuclear Sciences

Dear Colleagues and Fellow Scientists, on behalf of the Organizers we have the pleasure to announce the LET'S GIVE IT A SPIN! Workshop on recent progress, development, and applications of two-dimensional magnets in spintronics which will be held from May 21st to 23rd, 2025 in Belgrade, Serbia. Applications are open until April 1st! More information...

We explore the emergence of phonon-mediated superconductivity in bilayer borophenes by controlled intercalation with elements from the groups of alkali, alkaline-earth, and transition metals, using systematic first-principles and Eliashberg calculations. We show that the superconducting properties are primarily governed by the interplay between the...

MXenes, a novel class of 2D transition metal carbides and nitrides, have recently emerged as a promising candidate in the quest for efficient catalysts for the hydrogen evolution reaction. To enhance the performance of 2D MXenes with modest or poor catalytic efficiency, a particularly prosperous strategy involves doping with transition and noble me...

We explore the emergence of phonon-mediated superconductivity in bilayer borophenes by controlled intercalation with elements from the groups of alkali, alkaline-earth, and transition metals, using systematic first-principles and Eliashberg calculations. We show that the superconducting properties are primarily governed by the interplay between the...

Two-dimensional (2D) magnetic crystals are ideal platforms for the employment of simple physical models in the exploration of magnetism in a 2D limit. Instead of examining 2D van der Waals materials, the focus of our study is on adatoms that carry intrinsic magnetic moments and are assembled into 2D arrays at a suitable surface. We applied density...

Recent experiments indicate that the reactivity of metal surfaces changes profoundly when they are covered with two-dimensional (2D) materials. Nickel, the widespread catalyst choice for graphene (G) growth, exhibits complex surface restructuring even after the G sheet is fully grown. In particular, due to excess carbon segregation from bulk nickel...

Functionalization of electrodes is a wide‐used strategy in various applications ranging from single‐molecule sensing and protein sequencing, to ion trapping, to desalination. We demonstrate, employing non‐equilibrium Green′s function formalism combined with density functional theory, that single‐species (N, H, S, Cl, F) termination of graphene nano...

In recent experiments of graphene (G) growth on Ni(111) surface, besides epitaxial G perfectly aligned with the substrate (EG), rotated G domains without (RG) and with nickel carbide monolayer (Ni2C) underneath G (RGC) were observed. Intriguingly, carbide is detected exclusively within RG domains. In this study we modeled G/Ni(111) and G/Ni2C/Ni(11...

Fast, reliable and inexpensive DNA sequencing is an important pursuit in healthcare, especially in personalized medicine with possible deep societal impacts. Despite significant progress of various nanopore-based sequencing configurations, challenges that remain in resolution and chromosome-size long readout call for new approaches. Here we found s...

In this study density functional theory was applied to reveal the microscopic picture of Li interaction with fifteen 2D crystals. We found that the general trend in Li binding can be estimated from positions of conduction band minima (CBM) of 2D materials since the energy of the lowest empty electronic states shows a nice correlation with the stren...

Single-molecule biosensing, with a promise of being applied in protein and DNA sequencing, could be achieved using tunneling current approach. Electrode-molecule-electrode tunneling current critically depends on whether molecular levels contribute to electronic transport or not. Here we found employing DFT and Non-Equilibrium Green's Function forma...

We report on the magnetic properties of HoCo dimers as a model system for the smallest intermetallic compound of a lanthanide and a transition metal atom. The dimers are adsorbed on ultrathin MgO(100) films grown on Ag(100). New for 4f elements, we detect inelastic excitations with scanning tunneling spectroscopy and prove their magnetic origin by...

We report on the magnetic properties of HoCo dimers as a model system for the smallest intermetallic compound of a lanthanide and a transition metal atom. The dimers are adsorbed on ultrathin MgO(100) films grown on Ag(100). New for 4f elements, we detect inelastic excitations with scanning tunneling spectroscopy and prove their magnetic origin by...

Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with...

We used ab initio calculations based on density functional theory (DFT) to investigate the binding of atomic oxygen on graphene, considering adsorption structures with sizes varying from sub-nanometric clusters to infinite overlayers. From an extensive set of studied configurations of oxygen dimers, trimers and tetramers we demonstrated a strong te...

Applying density functional theory we studied magnetism in partially hydrogenated graphene. We demonstrated that the difference in the number of H atoms adsorbed on two graphene sublattices η can be used as a parameter to predict stability of hydrogen structures on graphene. All favorable structures with even number of H atoms are non-magnetic, wit...

Magnetic properties of a large assembly of ultrathin graphitic particles obtained by heavy sonication of graphite powder dispersed in N-methylpyrrolidone were measured by electron-spin resonance (ESR). The ESR signal was decomposed into one narrow and one broad component. The narrow component was associated with localized Curie-type defects. The te...

Magnetic properties of a large assembly of ultrathin graphitic particles obtained by heavy sonication of graphite powder dispersed in N-methylpyrrolidone were measured by electron-spin resonance (ESR). The ESR signal was decomposed into one narrow and one broad component. The narrow component was associated with localized Curie-type defects. The te...

By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for formation of monoatomic H chains along the (5,5) nanotube axis with the H binding in an infinite H chain reachi...

The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of density functional theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically, with the clusters having either all H atoms on one side of the graphene sheet (cis-clusters) or having the H atoms on both sides in an...

We present a reaction mechanism for CO oxidation at the Ru(0001)-(1×1) surface. By means of density-functional theory studies, we compare the reactivity of flat and stepped regions of the Ru(0001). We find that at saturation oxygen coverage, where the flat parts are unreactive toward CO adsorption an intricate reaction pathway for CO adsorption and...

By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. The pristine monoatomic Fe wires deposited on nanostructured Ir(100) surface partially covered by H atoms are antiferromagnetic....

Using density-functional calculations, we investigate the possibility of ammonia synthesis at supported Fe nanoclusters along catalytic routes closely resembling those in biological nitrogen fixation. To achieve similar catalytic conditions as at the active site of the enzyme nitrogenase, the clusters are passivated with either S or N atoms. From c...

The atomic and electronic structures of the γ-Al2O3 (001) surface are studied using the density-functional theory approach. From calculated surface energies for different surface terminations, we identified a mixed dense Al-O (001) layer, containing both octahedral aluminum and oxygen atoms, as the most stable γ-Al2O3 (001) surface. We found that e...

By means of first-principles calculations using spin-polarized generalized gradient approximation method and ultrasoft pseudopotentials, the electronic and magnetic structure of the recently synthesized orthorhombic phase of bilayer manganite Ca2.5Sr0.5GaMn2O8 compound is obtained. Our calculations have shown that the specific antiferromagnetic ord...

Using a density functional scheme, the authors investigate the electronic properties of an epitaxial silicon oxynitride layer on a 6H-SiC(0001) surface, as recently realized experimentally. Simulated scanning-tunneling-microscopy images of filled and empty states agree well with the experiment, lending support to the proposed atomic structure. In a...

Atomic structure and magnetic properties of monatomic cobalt wires self-assembled on a stepped Pt surface are studied using density-functional theory. Nucleation sites and the early stages of wire growth are obtained by calculating the binding energies and diffusion barriers of Co atoms on Pt(332), and the adsorption geometries of Co dimers and tri...

A Reply to the Comment by S. V. Streltsov, O. A. Popova, and D. I. Khomskii.

Sequential adsorption of N atoms on a MgO(100) supported Fe7 cluster is studied using a density functional approach. For the number of adsorbates varying between one and six, the most favorable adsorption geometries are determined and the corresponding potential energy diagram is given. Up to five N atoms are found to bind strongly to the oxide sup...

Using density functional theory we have characterized O2 dissociation on flat and stepped Pt(1 1 1) surfaces. The reactivity of the steps is significantly higher than that of the flat terraces. Inclusion of Ag monoatomic chains along the Pt steps modifies the reactivity of the Pt steps towards that of the flat Pt terraces. Our investigations reveal...

Adsorbate-induced overlayers on nanosized metal clusters have been studied with atomic resolution for the first time. Using scanning tunneling microscopy on supported palladium nanocrystals it was found that oxygen forms a p(2×2) overlayer phase and nitric oxide a c(4×2) overlayer phase. Adsorption of oxygen has a prominent effect on the cluster ed...

The dissociation of H2 at close-packed Cu surfaces containing defects is studied by means of density-functional-theory calculations. The reaction at vacancy and kink sites is highly favored over the reaction at flat Cu terraces and at adatom or step sites. The energy barriers are written as the sum of the interaction between the H2 molecular states...

Adsorption of NO on Pd(1 1 1) has been studied by scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. Three ordered structures, c(4×2), c(8×2) and p(2×2), were observed by STM in the temperature interval 170–300 K. Adsorption sites have been assigned on the basis of the DFT calculations, which also explain the coex...

Thin films and interfaces are particularly interesting because they offer the possibility of studyng a wide range of magnetic phenomena. Thus it is possible that normally nonmagnetic materials such as Pd or Rh may become magnetic if their dimensionality is reduced. At the Fe/M (M=Mo,Tc,V) interfaces, considered in our paper, Fe induces a spin polar...

The generalization of the local(-spin)-density-approximation (L(S)DA) method for the systems with strong Coulomb correlations has been applied for the calcualtion of the electronic structure for the cuprate CuGeO3. The stable insulating antiferromagnetic solution with an energy gap of ∼ 3.02 eV and a magnetic moment of 0.89 μB is obtained for the f...

A Comment on the Letter by B. Swinnen et al., Phys. Rev. Lett. 78, 362 (1997). The authors of the Letter offer a Reply.

The electronic structure for the cuprate ${\mathrm{CuGeO}}_{3}$ has been studied by the generalization of the local-density-approximation method for the systems with strong Coulomb correlations. The stable insulating antiferromagnetic solution with an energy gap of $$\sim${}3.02\mathrm{eV}$ and a magnetic moment of $0.89{$\mu${}}_{B}$ is obtained....