Related papers: The planar-to-tubular structural transition in bor…
We report on the structure and adsorption properties of Pd$_n$ ($n=1-4$) clusters supported on the rutile TiO$_2$ (110) surfaces with the possible presence of a surface oxygen vacancy or a subsurface Ti-interstitial atom. As predicted by…
The electronic structure of rhombohedral sp2 hybridized boron nitride (r-BN) is characterized by X-ray absorption near-edge structure spectroscopy. Measurements are performed at the boron and nitrogen K-edges (1s) and interpreted with…
The quantum states of an ellipsoidal nanocluster of a heterophase system InAs / GaAs are studied using an exact analytical approach, in contrast to the generally accepted theoretical model based on the adiabatic approximation. It is shown…
The arrangement of B~atoms in a doped Si(111)-$(\sqrt{3}\times\sqrt{3})R30^{\circ}$:B system was studied using near-edge x-ray absorption fine structure (NEXAFS). Boron atoms were deposited via segregation from the bulk by flashing the…
The atomic structure of icosahedral B$_4$C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate {\it ab initio} lattice-dynamical calculations performed for…
The dynamics of a close binary system of globular clusters is considered. It is shown that the star transfer process from one of the components to the other should lead to the decrease of dimension of the first cluster with simultaneous…
We apply ultrafast spectroscopy to establish a time-domain hierarchy between structural and electronic effects in a strongly-correlated electron system. We discuss the case of the model system VO2, a prototypical non-magnetic compound that…
Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
In many atomically thin materials their optical absorption is dominated by excitonic transitions. It was recently found that optical selection rules in these materials are influenced by the band topology near the valleys. We propose that…
We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the…
Spectral properties of the two-dimensional Bose-Hubbard model, which emulates ultracold gases of atoms confined in optical lattices, are investigated by means of the variational cluster approach. The phase boundary of the quantum phase…
The absorption of electromagnetic radiation by a planar structure, consisting of a three-layer dielectric-metal-dielectric coating on a metal back-reflector is analysed. The conditions for total absorption are derived. Our analysis shows…
The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…
Atomistic simulations are employed to study structural evolution of pore ensembles in binary glasses under periodic shear deformation with varied amplitude. The consideration is given to porous systems in the limit of low porosity. The…
A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods…
The use of opto-thermal molecular energy storage at the nanoscale creates new opportunities for powering future microdevices with flexible synthetic tailorability. Practical application of these molecular materials, however, requires a…
Small polarons (SPs) are known to exist in most important transition metal oxides (TMOs); however, the nature of small polaron formation remains enigmatic, and a fundamental understanding of how SPs impact the intrinsic electronic structure…
Small lanthanide clusters have interesting magnetic properties, but their structures are unknown. We have identified the structures of small terbium cluster cations Tb (n = 5-9) in the gas phase, by analysis of their vibrational spectra.…
In rare-earth ion-doped crystals, inhomogeneous absorption profiles reflect the distribution of local environments experienced by individual ions. While each optical transition probes this distribution differently, their fine spectral…