Related papers: Building clusters atom by atom: from local order t…
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…
We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner)…
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…
The stationary nonempirical simulations of Na+(H2O)n clusters with n in a range of 28 to 51 carried out at the density functional level with a hybrid B3LYP functional and the Born-Oppenheimer molecular dynamics modeling of the size selected…
The melting-like transition in sodium clusters Na_N, with N=55, 92, and 142 is studied by using constant-energy molecular dynamics simulations. An orbital-free version of the Car-Parrinello technique is used which scales linearly with…
We searched for trails to understand the different Na abundances measured in first and second generation stars of ancient Milky Way globular clusters. For that purpose, we gathered from the recent literature the aforementioned Na…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
The freezing behavior of gold nanoclusters was studied by employing molecular dynamics simulations based on a semi-empirical embedded-atom method. Investigations of the gold nanoclusters revealed that, just after freezing, ordered…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
We present a new theoretical framework for modelling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing…
An analysis of the evolutionary trends in the ground state geometries of Na$_{55}$ to Na$_{62}$ reveals Na$_{58}$, an electronic closed--shell system, shows namely an electronically driven spherical shape leading to a disordered but compact…
Putative global minima of sodium clusters with up to 380 atoms have been located for two model interatomic potentials. Structures based upon the Mackay icosahedra predominate for both potentials, and the magic numbers for the…
Low-dimensional free-standing aggregates of bare gold clusters are studied by the molecular dynamics simulation. Icosahedra of 55 and 147 atoms are equilibrated at T=300 K. Then, their one- and two-dimensional assemblies are investigated.…
We study the relationship between local structural ordering and dynamical heterogeneities in a model glass-forming liquid, the Wahnstrom mixture. A novel cluster-based approach is used to detect local energy minimum polyhedral clusters and…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
Water-soluble clusters made from 7 nm inorganic nanoparticles have been investigated by small-angle neutron scattering. The internal structure factor of the clusters was derived and exhibited a universal behavior as evidenced by a…
The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…
In this work, the melting phase transitions of $Fe_{n}$ nanoclusters with $10 \leq n \leq 100$ atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower…
We report results of the observations of 15 regions in several molecular lines for a statistical study of massive cluster-forming clumps. We identified 24 clumps based on the C18O (J=1-0) data obtained by the NRO 45 m telescope, and found…