Related papers: Structural and Electronic Properties of Small Neut…
We present ab initio perturbed ion calculations on the structures and relative stabilities of doubly charged [(NaCl)_m(Na)_2]2+ cluster ions. The obtained stabilities show excellent agreement with experimental abundances obtained from mass…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
We investigate noncollinear effects in antiferromagnetically coupled clusters using the general, rotationally invariant form of local spin-density theory. The coupling to the electronic degrees of freedom is treated with relativistic…
Finite magnesium oxide nanotubes are investigated. Stacks of four parallel squares, hexagons, octagons, and decagons are constructed and studied by the pseudopotential density functional theory within the local-density approximation.…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
The analytic properties of Nilsson's Modified Oscillator (MO), which was first introduced in nuclear structure, and of the recently introduced, based on quantum algebraic techniques, 3-dimensional q-deformed harmonic oscillator (3-dim q-HO)…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Density functional and quantum Monte Carlo calculations challenge the existence of a unique ground state structure for certain Si clusters. For Si clusters with more than a dozen atoms the lowest ten isomers are close in energy and for some…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
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…
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…
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…
The equilibrium structure and exchange constants of CaMnO$_3$ and LaMnO$_3$ have been investigated using total energy unrestricted Hartree-Fock (UHF) and localised orbital configuration interaction (CI) calculations on the bulk compounds…
We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {\em ab-initio} scheme based on density…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
X-ray observations of galaxy clusters reveal a large range of morphologies with various degrees of disturbance, showing that the assumptions of hydrostatic equilibrium and spherical shape which are used to determine the cluster mass from…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…
We present a comprehensive density functional theory (DFT) study of Mo-doped silver clusters Ag$_n$Mo ($n=1$-14), focusing on their structural, electronic, and bonding properties. Global optimization reveals an evolution from planar and…
Nuclei at both the neutron- and proton-drip lines are studied. In the cluster-core model, the halo-structure of all the observed and proposed cases of neutron- or proton-halos is investigated in terms of simple potential energy surfaces…