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The formation of inorganic cloud particles takes place in several atmospheric environments including those of warm, hot, rocky and gaseous exoplanets, brown dwarfs, and AGB stars. The cloud particle formation needs to be triggered by the…
Context. The observation of carbon-rich disks have motivated several studies questioning the influence of the C/O ratio on their gas phase composition in order to establish the connection between the metallicity of hot-Jupiters and that of…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
The structural, electronic, and vibrational thermodynamic properties of the (ZnO)$_n$ (n=2-16) clusters are studied using density functional - full potential computations. The results show, small clusters up to $n=9$ stabilize in the 2D…
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…
Stellar dust grains are predominantly composed of mineralic, anorganic material forming in the circumstellar envelopes of oxygen-rich AGB stars. However, the initial stage of the dust synthesis, or its nucleation, is not well understood. In…
Self-defect clusters in bulk matrix might affect the thermodynamic behavior of fission gases in nuclear fuel such as uranium dioxide. With first-principles LSDA+U calculations and taking xenon as a prototype, we find that the influence of…
We use the kinetic theory of nucleation to explore the properties of dust nucleation in sub-saturated vapors. Due to radiation losses, the sub-critical clusters have a smaller temperature compared to their vapor. This alters the dynamical…
Ab initio calculations have been performed to clarify the primary behaviors of He atoms in vanadium and to generate the database for the development of the interatomic potential for V-He system within the framework of the"s-band"model.The…
A specific modification of Newtonian dynamics known as MOND has been shown to reproduce the dynamics of most astrophysical systems at different scales without invoking non-baryonic dark matter (DM). There is, however, a long-standing…
Accurate {\it ab initio} calculations have been carried out to study the valence electron removal energies and oscillator strengths of astrophysically important electromagnetic transitions of quadruply ionized vanadium, $V^{4+}$. Many…
We have initiated a programme to study the physical/dynamical state of gas in galaxy clusters and the impact of the cluster environment on gaseous halos of individual galaxies using X-ray imaging and UV absorption line spectroscopy of…
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 use molecular simulation to study the structural and dynamic properties of glassy nanoclusters formed both through the direct condensation of the vapor below the glass transition temperature, without the presence of a substrate, and…
In this paper, we employ evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n=1-9), within…
We use high-resolution Hubble Space Telescope imaging data of dwarf galaxies in the Local Volume ($\lesssim 11$ Mpc) to parameterise 19 newly discovered nuclear star clusters (NSCs). Most of the clusters have stellar masses of…
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…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
In order to design clusters with desired properties, we have implemented a suite of genetic algorithms tailored to optimize for low total energy, high vertical electron affinity (VEA), and low vertical ionization potential (VIP). Applied to…
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…