Related papers: Evolution in the structural and bonding properties…
By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…
This work is devoted to the elucidation the applicability of jellium model to the description of alkali cluster properties on the basis of comparison the jellium model results with those derived from experiment and within ab initio…
A Monte Carlo study of the late time growth of $L1_2$ ordered domains on a fcc $A_3B$ binary alloy is presented. The energy of the alloy has been modeled by a nearest neighbor interaction Ising hamiltonian. The system exhibits a fourfold…
The development of advanced materials with high specific energy is crucial for enabling sustainable energy storage solutions, particularly in applications such as lithium-air batteries. Lithium peroxide (Li$_{2}$O$_{2}$) is a key discharge…
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the…
Using molecular dynamics simulations, the kinetics of bundle formation for stiff polyelectrolytes such as actin is studied in the solution of multivalent salt. The dominant kinetic mode of aggregation is found to be the case of one end of…
The crystal structures of ANb$_3$Br$_7$S (A = Rb and Cs) have been refined by single crystal X-ray diffraction, and are found to form highly anisotropic materials based on chains of the triangular Nb$_3$ cluster core. The Nb$_3$ cluster…
In this paper we discuss the structure of A4M4 alkali(=A)- tetralide (= M) (= group 14) clusters. Without polarization these polyions consist of a central tetralide tetrahedron with each face capped by an alkali ion. We show that ionic…
Mixing mechanisms bring the Li from the base of the convective zone to deeper and warmer layers where it is destroyed. These mechanisms are investigated by comparing observations of Li abundances in stellar atmospheres to models of stellar…
The four nucleons in $^8$Li outside the $\alpha$-particle ($\alpha=^4$He) can be divided into pairs of one neutron ($n$) and 3 nucleons in the triton ($t=^3$H), or 2 in the deuteron ($d=^2$H) and two neutrons in a dineutron ($^2n$). The…
The electronic structure of ultra-small Au clusters on thin MgO/Ag(001) films has been analyzed by scanning tunneling spectroscopy and density functional theory. The clusters exhibit two-dimensional (2D) quantum well states, whose shapes…
We have studied and resolved occupancy correlations in the existing average structure model of the complex metallic alloy xi'-Al-Pd-Mn [Boudard et al., Phil. Mag. A, 74, 939 (1996)], which has approximately 320 atoms in the unit cell and…
A major direction in the theory of cluster algebras is to construct (quantum) cluster algebra structures on the (quantized) coordinate rings of various families of varieties arising in Lie theory. We prove that all algebras in a very large…
The cubic Heusler alloy Ru$_{2-x}$Mn$_{1+x}$Al is grown in thin film form on MgO and MgAl$_2$O$_4$ substrates. It is a highly spin-polarised ferrimagnetic metal, with weak magnetocrystalline anisotropy. Although structurally and chemically…
This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…
We report on the electrodynamics of a Heusler alloy Fe2TiSn probed over four decades in energy: from the far infrared to the ultraviolet. Our results do not support the suggestion of Kondo-lattice behavior inferred from specific heat…
Irreversible diffusion limited cluster aggregation (DLCA) of hard spheres was simulated using Brownian cluster dynamics. Bound spheres were allowed to move freely within a specified range, but no bond breaking was allowed. The structure and…
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…
Thiol-based self-assembled monolayers (SAMs) on gold surfaces are one of the fundamental building blocks of molecular electronics. The strong chemical affinity of the gold and sulfur (Au-S) enables the formation of close-packed SAMs, but it…
We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies, then employ…