Related papers: Structural, Bonding, and Optical Properties of B$_…

The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio}…

Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…

From density functional theory investigations helped with crystal chemistry rationale, single-atom C, embedded in layered hexagonal CCn with n = 6, 12, 18 networks, is stable in a magnetic state with M(C)= 2 Bohr Magneton (BM). The examined…

We study the effect of electron doping on the bonding character and stability of two-dimensional (2D) structures of elemental boron, called borophene, which is known to form many stable allotropes. Our {\em ab initio} calculations for the…

Vibrational and electronic absorption spectra calculated at the (time-dependent) density functional theory level for the bismuth carbide clusters Bi$_{n}$C$_{2n}$$^+$ ($3 \le n \le 9$) indicate significant differences in types of bonding…

Density-functional theory based global geometry optimization is used to scrutinize the possibility of using endohedrally-doped hydrogenated Si clusters as building blocks for constructing highly magnetic materials. In contrast to the known…

Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of…

The effect of thermal shape fluctuations on the recurrent fluorescence of boron cluster cations, B$_N^+$ ($N=9-14$), has been investigated numerically, with a special emphasis on B$_{13}^+$. For this cluster, the electronic structures of…

We report systematic studies of structural, microstructural and transport properties of Y1-xCaxBa2Cu3O7-d bulk samples with 0.20 x 0.0. The partial substitution of Ca2+ at Y3+ site in YBa2Cu3O7-d leads towards slightly overdoped regime,…

The structural and magnetic properties of Co$_{18-m}$Cu$_m$ ($0\leq m\leq 18$) clusters are investigated with a genetic algorithm and a $spd$-band model Hamiltonian in the unrestricted Hartree-Hock approximation respectively. In general, Cu…

The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems as simple as the H$_2$ molecule. Here we shed light on correlation effects on B$_6^{2-}$ clusters as found…

We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…

We study the formation of C$_{18}$H and C$_{18}$H$_2$ by irradiating a cyclo[$18$]carbon molecule with atomic and molecular hydrogen at impact energy, $E$, in the range of 0.5-25 eV. We utilize the density-functional tight-binding method to…

Practical high temperature superconductors must be textured to minimize the reduction of the critical current density $J_{gb}$ at misoriented grain boundaries. Partial substitution of Ca for Y in $YBa_2Cu_3O_{7-\delta}$ has shown…

Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…

We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…

The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…

Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is currently establishing as a promising material…

The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq…

Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…