Related papers: A First Principles Study Of Cu Clusters
An experimental and theoretical study on the structure and energetics of stellated gold clusters at several sizes is presented. Systematic molecular dynamics simulations on Kepler-Poisont classified clusters are performed based on…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
We discuss the basic principles of a self-organization of a finite number of charged particles interacting via the 1/r Coulomb potential in a disk geometry. Our approach is based on the cyclic symmetry and periodicity of the Coulomb…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the…
Tight-binding molecular dynamics (TBMD) is used to study the structural and electronic properties of silver clusters. The ground state structures of Ag clusters up to 21 atoms are optimized via TBMD combined with genetic algorithm (GA). The…
The coherent dynamics of bubble clusters in liquid are of fundamental and industrial importance and are elusive due to the complex interactions of disordered bubble oscillations. Here we introduce and demonstrate unsupervised learning of…
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Tight-binding molecular dynamics simulated annealing technique is employed to search for the ground state geometries of silicon clusters containing 11-17 atoms. These studies revealed that layer formation is the dominant growth pattern in…
A detailed simple model is applied to study a metallic cluster. It is assumed that the ions and delocalized electrons are distributed randomly throughout the cluster. The delocalized electrons are assumed to be degenerate. A spherical ball…
The local electronic structures of La2CuO4, three members of the Yttrium-family (YBa2Cu3O6, YBa2Cu3O7, and YBa2Cu4O8), and to some extent of Nd2CuO4 have been determined using all-electron ab-initio cluster calculations for clusters…
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation.…
The energy levels of the muonium ($\mu^+ e^-$) atom, which consists of two ''point-like'' leptonic particles, can be calculated to very high accuracy in the framework of bound state Quantum Electrodynamics (QED), since there are no…
Molecular vibrations are increasingly seen as a key factor for spin dynamics in single-ion magnets and molecular spin qubits. Herein we show how an inexpensive combination of molecular dynamics calculations and a crystal field analysis can…
Since the discovery of molecular resonances in $^{12}$C+$^{12}$C in the early sixties a great deal of research work has been undertaken to study alpha-clustering. Our knowledge on physics of nuclear molecules has increased considerably and…
We investigate the possibility that some nuclei show density distributions with a depletion in the center, a semi-bubble structure, by using a Hartree-Fock plus Bardeen-Cooper-Schrieffer approach. We separately study the proton, neutron and…
The two-dimensional Potts Model with 2 to 10 states is studied using a cluster algorithm to calculate fluctuations in cluster size as well as commonly used quantities like equilibrium averages and the histograms for energy and the order…
The two-dimensional Potts Model with 2 to 10 states is studied using a cluster algorithm to calculate fluctuations in cluster size as well as commonly used quantities like equilibrium averages and the histograms for energy and the order…