Related papers: Structural fuzziness of large gold clusters
Zinc and cadmium clusters interacting with a Gupta potential have previously been identified as prototypical metallic systems that exhibiting disordered cluster structures. Here, putative global minima of the potential energy have been…
The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are…
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our…
Using first principles density functional calculations, gold monatomic wires are found to exhibit a zigzag shape which remains under tension, becoming linear just before breaking. At room temperature they are found to spin, what explains…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
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…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
It is demonstrated that iterative repeating of some simple geometric construction leads unavoidably in the limit to the golden ratio. The procedure appears to be quickly convergent regardless of a ratio of initial elements sizes. This could…
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…
The ground-state electronic, structural, and magnetic properties of small silver clusters, Ag$_n$ (2$\le$n$\le$22), have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory. The…
The global minima of clusters bound by a Dzugutov potential form non-compact polytetrahedral clusters mainly composed of interpenetrating and face-sharing 13-atom icosahedra. As the size increases, these icosahedral units first form linear…
Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…
A number of transition metal hydrides with close-packed metal sublattices of fcc or hcp structures with hydrogen in octahedral interstitial positions were obtained by the high-pressure hydrogen technique described by Ponyatovskii et al,…
We have studied complexes of gold atoms and imidazole (C$_3$N$_2$H$_4$, abbreviated Im) produced in helium nanodroplets. Following the ionization of the doped droplets we detect a broad range of different Au$_m$Im$_n^+$ complexes, however…
Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on…
In the process of molecular dynamics simulation studies of gold nanowires an interesting structure is discovered. This is a finite double-wall nanowire with a large empty core similar to single-wall and double-wall carbon nanotubes. The…
The new water-soluble gold cluster Au146(pMBA)57, the structure of which has been recently determined at sub-atomic resolution by Vergara et al. [1], is the largest aqueous gold cluster ever structurally determined and likewise the smallest…
Having a detailed theoretical knowledge of the low-energy structure of the heavy odd-mass nucleus $^{197}$Au is of prime interest as the structure of this isotope represents an important input to theoretical simulations of collider…
The metal content of clusters of galaxies and its relation to their stellar content is revisited making use of a cluster sample for which all four basic parameters are homogeneously measured within consistent radii, namely core-excised…