Related papers: What is the ground-state structure of intermediate…
Most theoretical investigations about titanium oxide clusters focus on (TiO$_2$)$_n$. However, many Ti$_n$O$_m$ clusters with $m\neq 2n$ are produced experimentally. In this work, first-principles calculations are performed to probe the…
We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N<40…
Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of…
We investigate the internal structure of clusters of galaxies in high-resolution N-body simulations of 4 different cosmologies. There is a higher proportion of disordered clusters in critical-density than in low-density universes, although…
A new approach to solve quasicrystalline atomic structures in 3-dimensional (3D) real space is presented: The atomic pair distribution function (PDF) of face centred icosahedral Ho9Mg26Zn65 [a(6D) = 2x5.18(3)A was obtained from in-house…
The crystal structure of iron in the Earth's inner core remains debated. Most recent experiments suggest a hexagonal-close-packed (hcp) phase. In simulations, it has been generally agreed that the hcp-Fe is stable at inner core pressures…
In this work, we have analyzed the nuclear structure and several prospective decay characteristics of the $^{240-259}$Es$_{99}$ isotopes. For this we use Relativistic Mean Field model (RMF) with NL-SH and NL3* force parameter in an axially…
The structures of the ground and excited states of 12Be were studied with antisymmetrized molecular dynamics. The ground state was found to be a state with a developed 2-alpha core with two neutrons occupying the intruder orbits. The energy…
A local and medium range atomic structure model for the face centred icosahedral (fci) Mg25Y11Zn64 alloy has been established in a sphere of r = 27 A. The model was refined by least squares techniques using the atomic pair distribution…
We verify that for all $n \geq 3$ and $2 \leq k \leq n+1$, the standard $k$-bubble clusters, conjectured to be minimizing total perimeter in $\mathbb{R}^n$, $\mathbb{S}^n$ and $\mathbb{H}^n$, are stable -- an infinitesimal regular…
We have carried out extensive density functional calculations for series of sodium clusters $Na$$_{N}$ ranging from $N$=10 to 147 and have obtained $\approx$ 13000 distinct isomers. We unravel a number of striking features of the growth…
Stability of recently predicted cage-like carbon cluster C$_8$ (prismane) against its transformations to structures lying at lower energies is studied theoretically. The smallest energy barrier inhibiting prismane transformation is shown to…
Fullerene-based sandwiches have emerged as new candidates for potential applications of two-dimensional nanomaterials in electronics or energy storage. Recently, experimentalists have observed the evolution of boundaries for fullerene…
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…
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…
We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415-atom Ni icosahedron. Prior to melting the Ni cluster exhibits static solid-liquid phase coexistence. Initially a partial icosahedral…
Yukawa interactions of neutrinos with a new light scalar boson $\phi$ can lead to formation of stable bound states and bound systems of many neutrinos ($\nu$-clusters). For allowed values of the coupling $y$ and the scalar mass $m_\phi$,…
Cluster structure of 16O,18O and 20O is investigated by the antisymmettrized molecular dynamics (AMD) plus generator coordinate method (GCM). We have found the K^{\pi}=0$_2^+$ and 0$_1^-$ rotational bands of 18O that have the prominent…
The magnetic properties and hysteresis loops for the hexagonal Ising nanowire (HIN) with a core-shell structure consisting of mixed spins with the core spin being spin-5/2 and the shell spins being spin-3/2 are studied. The Blume-Capel…
A stable core-shell structure with Ih symmetry, Au12@Au30, has been investigated by first-principles calculations. It is composed of an icosahedron core and an icosidodecahedron shell. The stability of the core-shell Au42 structure is…