Related papers: Electronic structure and rebonding in the onion-li…
The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and…
We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently…
A great deal of research work has been undertaken in alpha-clustering study since the pioneering discovery of 12C+12C molecular resonances half a century ago. Our knowledge on physics of nuclear molecules has increased considerably and…
We have investigated the energetic stability and the electronic properties of metal-organic topological insulators bilayers (BLs), $(MC_4S_4)_3$-BL, with M=Ni and Pt, using first-principles calculations and tight-binding model. Our findings…
The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows to formally express the two…
Phosphorene, a 2D allotrope of phosphorus, is technologically very appealing because of its semiconducting properties and narrow band gap. Further reduction of the phosphorene dimensionality may spawn exotic properties of its electronic…
Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
The atomic structure and properties of nanoparticulate Fe2O3 are characterized starting from its smallest Fe2O3 building unit through (Fe2O3)n clusters to nanometer-sized Fe2O3 particles. This is achieved by combining global structure…
In this work, we present large-scale electron-correlated computations on various conformers of B$_{12}$H$_{12}$ and B$_{12}$H$_{6}$ clusters, to understand the reasons behind the high stability of di-anion icosahedron ($I_{h}$) and…
The electronic structure of the corundum-type transition-metal oxides V2O3 and Ti2O3 is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results…
The electronic structure of the unconventional superconductor UTe$_2$ was studied by resonant photoelectron spectroscopy (RPES) and angle-resolved photoelectron spectroscopy (ARPES) with soft X-ray synchrotron radiation. The partial…
Present paper is a review of results, obtained in the framework of semiclassical approach in nanophysics. Semiclassical description, based on Electrostatics and Thomas-Fermi model was applied to calculate dimensions of the electronic shell…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
Neutral alkali clusters efficiently capture low-energy electrons with the aid of long-range polarization attraction. Upon attachment, the electron affinity and kinetic energy are dissipated into vibrations, heating the cluster and…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
Since the discovery of molecular resonances in $^{12}$C+$^{12}$C in the early sixties a great deal of research work has been undertaken to study alpha-clustering. Our knowledge on physics of nuclear molecules has increased considerably and…