Related papers: Packing Transitions in Nanosized Li Clusters
We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find at pressures below 80 kbar, the topology of the electron charge density is characterized by nearest neighbor atoms…
This study investigates the structural stability of ionized gold clusters of sizes ranging from 22 to 100 atoms, contrasting compact, cage and planar structures. While it is well known that neutral clusters in the upper part of this size…
Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…
Lithium - the lightest alkali metal - exhibits unexpected structures and electronic behaviour at high pressures. As the heavier alkalis, Li is bcc at ambient pressure and transforms first to fcc (at 7.5 GPa). The post-fcc high-pressure form…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…
Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li13N, Li5N, Li3N2, LiN2, and LiN5). Structures of these compounds contain of isolated N ions, N2 dimers,…
Density-functional theory has been applied to investigate systematics of sodium clusters Na_n in the size range of n= 39-55. A clear evolutionary trend in the growth of their ground-state geometries emerges. The clusters at the beginning of…
In this paper we report the structure of the Li4Ge4 cluster as a function of charge transfer and polarizability. We find that for small charge transfer (Q < 0.5) this cluster has the expected cubic structure: a Ge4 tetrahedron with a Li ion…
We have attempted to find the global minima of clusters containing between 20 and 80 atoms bound by the Morse potential as a function of the range of the interatomic force. The effect of decreasing the range is to destabilize strained…
We present an experiment on crystallization of packings of macroscopic granular spheres. This system is often considered to be a model for thermally driven atomic or colloidal systems. Cyclically shearing a packing of frictional spheres, we…
Properties of nanoparticles have been studied within the framework of Ising model and the method of random-field interactions: the average magnetic moment and position of critical points of the magnetic and the concentration phase…
Small three-dimensional strongly coupled clusters of charged particles in a spherical confinement potential arrange themselves in nested concentric shells. If the particles are immersed into a background plasma the interaction is screened.…
In this theoretical study, we report an investigation on the behavior of two neutron separation energy, differential variation of the separation energy and the abnormality in nuclear charge radius along the isotopic and isotonic chains of…
Motivated by observational and theoretical work which both suggest very small scale ($\lesssim 1\,$pc) structure in the circum-galactic medium of galaxies and in other environments, we study Lyman-$\alpha$ (Ly$\alpha$) radiative transfer in…
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 recent high-resolution $\alpha$, $X$-ray, and $\gamma$-ray coincidence-spectroscopy experiment offered first glimpse of excitation schemes of isotopes along $\alpha$-decay chains of $Z=115$. To understand these observations and to make…
The initial-state geometry in relativistic heavy-ion collisions provides a novel probe to nuclear cluster structure. For $^{20}$Ne, a novel approach is proposed to distinguish between the cluster configurations (5$\alpha$ versus $\alpha +…
We analyze the geometric structure and mechanical stability of a complete set of isostatic and hyperstatic sphere packings obtained via exact enumeration. The number of nonisomorphic isostatic packings grows exponentially with the number of…
Hybridization of atomic orbitals is a widely appreciated phenomenon whose impact on the structure and properties of, for example, organic molecules is well-established. Here, we demonstrate that hybridization also dramatically impacts the…
The mechanical, optical, and chemical properties of a wide variety of soft materials are enabled and constrained by their bulk structure. How this structure emerges at small system sizes during self-assembly has been the subject of decades…