Related papers: Stability of Small Neutral and Charged Strontium C…
In this work, we have used the liquid-drop model in the context of stabilized jellium model, to study the stability of $Z$-ply charged metal clusters of different species against fragmentation. We have shown that on the one hand, singly…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
Ab initio Perturbed Ion (PI) calculations are reported for neutral stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures was identified and studied. For the isomers of (MgO)n (n<8) clusters, a full geometrical…
We propose a method for quantifying charge-driven instabilities in clusters, based on equilibrium simulations under confinement at constant external pressure. This approach makes no assumptions about the mode of decay and allows different…
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…
The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…
Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers with full relaxations of the geometries, and add the…
We investigate the existence of stable charged metallic bubbles using the shell correction method. We find that for a given mesoscopic system of n atoms of a given metal and q less n (positive) elementary charges, a metallic bubble turns…
Metal clusters are partway between molecular and bulk systems and thus exhibit special physical and chemical properties. Atoms can rearrange within a cluster to form different structural isomers. Internal degrees of freedom and the…
Using the stabilized jellium model with self-compression, we have calculated the dissociation energies and the barrier heights for the binary fragmentation of charged silver clusters. At each step of calculations, we have used the…
The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio}…
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…
We review the theory behind abundance of experimentally observed nanoclusters produced in beams, aiming to understand their magic number behavior. It is shown how use of statistical physics, with certain assumptions, reduces the calculation…
Magic numbers in finite particle systems correspond to specific system sizes that allow configurations with low free energy, often exhibiting closed surface shells to maximize the number of nearest neighbors. Since their discovery in atomic…
Strontium clusters of size 2 to 20 atoms have been studied within the local density approximation using the ab-initio molecular dynamics method with a plane wave basis in which the s and p electron wavefunctions are well represented. The…
Pure carbon clusters have received considerable attention for a long time. However, fundamental questions such as what the smallest stable carbon cluster dication is remain unclear. Here, we investigated the stability and fragmentation…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
We present a statistical fragmentation study of doubly charged alkali (Li, Na, K) and antimony clusters. The evaporation of one charged trimer is the most dominant decay channel (asymmetric fission) at low excitation energies. For small…
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…
Exact thermal studies of small (4-site, 5-site and 8-site) Hubbard clusters with local electron repulsion yield intriguing insight into phase separation, charge-spin separation, pseudogaps, condensation, in particular, pairing fluctuations…