Related papers: Carbon clusters near the crossover to fullerene st…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
The static response properties and the structural stability of silver clusters in the size range $1\le n \le 23$ have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory in the…
Structural transformations in molecules and solids have generally been studied in isolation, while intermediate systems have eluded characterization. We show that a pair of CdS cluster isomers provides an advantageous experimental platform…
Open clusters (OCs) usually evolve gradually as the number of their members changes, which can be manifested in their morphological characteristics. We aim to investigate the morphological stability of 1,490 OCs and further explore the…
The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…
Low-energy deposition of neutral Pd_N clusters (N=2-7 and 13) on a MgO(001) surface F-center (FC) was studied by spin-density-functional molecular dynamics simulations. The incident clusters are steered by an attractive "funnel" created by…
We analysed XMM-{\it Newton} EPIC data for 53 galaxy clusters. Through 2D spectral maps, we provide the most detailed and extended view of the spatial distribution of temperature (kT), pressure (P), entropy (S) and metallicity (Z) of galaxy…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
We present all-electron density functional study of the geometry, electronic structure, vibrational modes, polarizabilities as well as the infrared and Raman spectra of fullerene-like arsenic cages. The stability of As$_n$ cages for sizes…
We investigate the stability of boron fullerene sets B76, B78 and B82. We evaluate the ground state energies, nucleus-independent chemical shift (NICS), the binding energies per atom and the band gap values by means of first-principles…
Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multi-configuration…
Lattices of Ir clusters have been grown by vapor phase deposition on graphene moir\'{e}s on Ir(111). The clusters are highly ordered, spatially and thermally stable below 500K. Their narrow size distribution is tunable from 4 to about 130…
The thermochemistry of the carbon clusters C$_n$ (n=2--10) has been revisited by means of W4 theory and W3.2lite theory. Particularly the larger clusters exhibit very pronounced post-CCSD(T) correlation effects. Despite this, our best…
Ground state diffusion Monte Carlo is used to investigate the binding energies and carrier probability distributions of excitons, trions, and biexcitons in a variety of two-dimensional transition metal dichalcogenide materials. We compare…
Molecular dynamics simulations and free energy calculations were employed to investigate the evolution, formation probability, detailed balance and isomerization rate of small C cluster isomers at 2500 K. For C10, the isomer formation…
Clustering of the four-nucleon system at kinetic freezeout conditions is studied using path-integral Monte Carlo techniques. This method seeks to improve upon previous calculations which relied on approximate semiclassical methods or…
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…
Density functional theory predicts clusters in the form of the C15 Laves phase to be the most stable cluster of self-interstitials in iron at small sizes. The C15 clusters can form as a result of irradiation, but their prevalence 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…
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…