Related papers: A First Principles Study Of Cu Clusters
In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the eigenstates of the Khon Sham (KS) Hamiltonian may we be…
Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)). The binding energies of clusters forming crystalline (fcc),…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
Understanding exotic forms of magnetism in quantum spin systems is an emergent topic of modern condensed matter physics. Quantum dynamics can be described by particle-like carriers of information, known-as quasiparticles that appear from…
The basic principles of self-organization of one-component charged particles, confined in disk and circular parabolic potentials, are proposed. A system of equations is derived, that allows us to determine equilibrium configurations for an…
The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined…
We review examples of muon-spin relaxation measurements on molecule-based magnetic coordination polymers, classified by their magnetic dimensionality. These include the one-dimensional s=1/2 spin chain Cu(pyz)(NO3)2 and the two-dimensional…
We study the magnetism of a lattice of coupled tetrahedral spin-1/2 clusters which might be of relevance to the tellurate compounds Cu2Te2O5X2, with X=Cl, Br. Using the flow equation method we perform a series expansion in terms of the…
Using semiempirical PM6 method, the structures of a rod-like [Ti40O124H81]-7 model cluster and of the [Ti40O124H81Cu]-5 ones with Cu2+ coordinated at various sites were optimized. If the relative toxicity of individual Ti centers in…
We survey recent work on designing and evaluating quantum computing implementations based on nuclear or bound-electron spins in semiconductor heterostructures at low temperatures and in high magnetic fields. General overview is followed by…
We study detailed classical-quantum correspondence for a cluster system of three spins with single-axis anisotropic exchange coupling. With autoregressive spectral estimation, we find oscillating terms in the quantum density of states…
It is shown that the rotational band structure of the cluster states in 12C and 16O can be understood in terms of the underlying discrete symmetry that characterizes the geometrical configuration of the alpha-particles, i.e. an equilateral…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
We study the binding energies of spin-isospin saturated nuclei with nucleon number $8 \le A \le 100$ in semiclassical Monte Carlo many-body simulations. The model Hamiltonian consists of, (i) nucleon kinetic energy, (ii) a nucleon-nucleon…
This work expands recent investigations in the field of spin-polarized tritium (T$\downarrow$) clusters . We report the results for the ground state energy and structural properties of large T$\downarrow$ cl usters consisting of up to 320…
Relativistic thick ring models are constructed using previously found analytical Newtonian potential-density pairs for flat rings and toroidal structures obtained from Kuzmin-Toomre family of discs. In particular, we present systems with…
Geometry, electronic structure, and magnetic properties of TMNan (TM=Cr-Ni; n = 4-7) clusters are studied within a gradient corrected density functional theory (DFT) framework. Two complementary approaches, the first adapted to all-electron…