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On the basis of a topological discussion as well as an {\it ab initio} calculation, we show that it is possible to construct a fullerene-like Si cage by doping of a transition metal atom. The cage is a simple 3-polytope which maximizes the…

A metal-encapsulating silicon fullerene, Eu@Si20, has been predicted by density functional theory to be by far the most stable fullerene-like silicon structure. The Eu@Si20 structure is a dodecahedron with D2h symmetry in which the europium…

The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…

In this work, we study the hexagonal variant of the $\text{Ce}_2\text{PdGe}_3$ system that crystallizes in the $\text{AlB}_2$-type structure (space group $P6/mmm$, $hP3$) and exhibits cluster spin glass type behavior. The physical…

In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. {\bf 89}, 967 (2011)] to describe the equilibrium electronic and geometric properties of…

Global minimum structures of neutral (Fe2O3)n clusters with n = 1-5 were determined employing the genetic algorithm in combination with ab initio parameterized interatomic potentials and subsequent refinement at the density functional…

The atomic structure of the recently discovered antiferromagnetic Ga50Pd35.5Tb14.5 2/1 approximant to quasicrystal with the space group of Pa-3(No. 205), a = 23.1449(0) angstrom was determined by means of a single crystal X-ray diffraction.…

Recent work based on a global measurement of the ICM properties find evidence for an increase of the iron abundance in galaxy clusters with temperature around 2-4 keV. We have undertaken a study of the metal distribution in nearby clusters…

Molecular clusters of 1,3-butadiene were theoretically investigated using a variety of approaches, encompassing classical force fields and different quantum chemical (QC) methods, as well as density-functional based tight-binding (DFTB) in…

Using pair potentials fitted to an ab--initio database, combined with replica--exchange simulated annealing, we show the complex, quasicrystal-related Al$_{11}$Ir$_4$ compound contains a new version of the "pseudo-Mackay" icosahedral…

The synthesis, infra-red, Raman and NMR spectra and crystal structure of 2, 4, 4- trimethyl-4, 5- dihydro-3H-benzo[b] [1, 4] diazepin-1-ium tetrachlorocadmate, [C12H17N2]2CdCl4 and benzene-1,2-diaminium decachlorotricadmate(II)…

In this chapter we discuss the physical properties of a particular family of non-centrosymmetric superconductors belonging to the class heavy-fermion compounds. This group includes the ferromagnet UIr and the antiferromagnets CeRhSi3,…

In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…

The epitaxial growth of germanium on silicon leads to the self-assembly of SiGe nanocrystals via a process that allows the size, composition and position of the nanocrystals to be controlled. This level of control, combined with an inherent…

The molecular structures of the monomeric, pentacoordinated ethylchloroniobium(V) compounds Me3NbCl2 and Me2NbCl3 have been determined by gas electron diffraction (GED)and Density Functional Theory (DFT) calculations, and, for Me3NbCl2, by…

State-of-the-art theoretical studies anticipate a 2D Dirac system in the "heavy" analogues of graphene, free-standing buckled honeycomb-like Xenes (X = Si, Ge, Sn, Pb, etc.). Herewith a structurally and electronically resembling 2D sheet,…

We present a selection of x-ray and neutron diffraction patterns of spherical (He, Ar), dumbbell- (N2, CO), and chain-like molecules (n-C9H20, n-C19H40) solidified in nanopores of silica glass (mean pore diameter 7nm). These patterns allow…

Ilmenites $AB$O$_3$ provide a platform for electron correlation and magnetism on alternatively stacked honeycomb layers of edge-sharing $A$O$_6$ or $B$O$_6$ octahedra. When $A$ and $B$ are $3d$ transition metals, strong electron correlation…

We propose that one of the best grounds for the materials design from the viewpoint of {\it electron correlation} such as ferromagnetism, superconductivity is the atomically controlled nanostructures and heterointerfaces, as theoretically…

The local structure of the AgPbmSbTem+2 series of thermoelectric materials has been studied using the atomic pair distribution function (PDF) method. Three candidate-models were attempted for the structure of this class of materials using…