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High energy-resolution fluorescence-detected X-ray absorption spectroscopy and density functional theory calculations were used to investigate the local bonding and electronic structure of Sc in epitaxial wurtzite-structure…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
The collinear QCD structure of the electron is studied within the Standard Model. The electron structure function is defined and calculated in leading logarithmic approximation. It shows important contribution from the interference of the…
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were…
Plasmonic core-satellite nanostructures have recently attracted interest in photocatalytic applications. The core plasmonic nanoparticle acts like an antenna, funnelling incident light into the near-field region, where it excites the…
Electronic structures for InxGa1-xAs nanowires with [100], [110], and [111] orientations and critical dimensions of approximately 2 nm are treated within the framework of density functional theory. Explicit band structures are calculated…
A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and…
We model electronic properties of the second monolayer Na adatom islands (quantum dots) on the Cu(111) surface covered homogeneously by the first Na monolayer. An axially-symmetric three-dimensional jellium model, taking into account the…
An experimental study of the electronic structure of copper intercalated titanium dichalcogenides in a wide range of copper concentrations (x = 0.05 - 0.6) using the x-rays photoemission spectroscopy, resonant photoemission and x-rays…
Ionising radiation interactions in matter can trigger a cascade of processes that underpin long-lived damage in the medium. To date, however, a lack of suitable methodologies has precluded our ability to understand the role that material…
The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…
Density functional calculations of the electronic structure are used to elucidate the bonding of Li$_3$AlH$_6$. It is found that this material is best described as ionic, and in particular that the [AlH$_6$]$^{3-}$ units are not reasonably…
We study the density structures of planetary nebulae implied by four diagnostics that sample different regions within the nebulae: [S II] $\lambda6716/\lambda6731$, [O II] $\lambda3726/\lambda3729$, [Cl III] $\lambda5518/\lambda5538$, and…
We present a description of the electronic structure of xenon within the density-functional theory formalism with the goal of accurately modeling dark-matter-induced ionisation in liquid xenon detectors. We compare the calculated electronic…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
Irradiation with high energy photons (10.2 - 11.8 eV) was applied to small diamondoids isolated in solid rare gas matrices at low temperature. The photoproducts were traced via UV absorption spectroscopy. We found that upon ionization the…
Optical properties of core-shell-shell Au@SiO2@Au nanostructures and their solar energy harvesting applications are theoretically investigated using Mie theory and heat transfer equations. The theoretical analysis associated with…
Based on the theory of the optical properties of fractal clusters, which is an operator-based modification of the coupled-dipole method, an alternate solution is proposed for the problem of adequately describing the evolution of optical…
The quantitative knowledge of heavy nuclei's partonic structure is currently limited to rather large values of momentum fraction $x$ -- robust experimental constraints below $x \sim 10^{-2}$ at low resolution scale $Q^2$ are particularly…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…