Cluster growing process and a sequence of magic numbers.
TL;DR: In this paper, a new theoretical framework for modeling the cluster growing process is presented, starting from the initial tetrahedral cluster configuration, adding new atoms to the system, and absorbing its energy at each step, finding cluster growing paths up to the cluster sizes of more than 100 atoms.
Abstract: We present a new theoretical framework for modeling 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 paths up to the cluster sizes of more than 100 atoms. We demonstrate that in this way all known global minimum structures of the Lennard-Jones (LJ) clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence for the clusters of noble gas atoms and compare it with experimental observations.
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TL;DR: In this paper, a review of the experimental methods for the production of free nanoclusters is presented, along with theoretical and simulation issues, always discussed in close connection with the experimental results.
Abstract: The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic, and kinetic factors in the explanation of cluster structures that are actually observed in experiments. The review starts with a brief summary of the experimental methods for the production of free nanoclusters and then considers theoretical and simulation issues, always discussed in close connection with the experimental results. The energetic properties are treated first, along with methods for modeling elementary constituent interactions and for global optimization on the cluster potential-energy surface. After that, a section on cluster thermodynamics follows. The discussion includes the analysis of solid-solid structural transitions and of melting, with its size dependence. The last section is devoted to the growth kinetics of free nanoclusters and treats the growth of isolated clusters and their coalescence. Several specific systems are analyzed.
1,563 citations
TL;DR: In this article, the authors examined the effect of a static magnetic field on liquid water and concluded that the competition between the different hydrogen bonds networks (intra- and intermolecular) gives rise to the weakening of the hydrogen bonds intra cluster forming smaller cluster with stronger inter cluster hydrogen bonds.
252 citations
TL;DR: In this article, a combination of density functional theory and bond-order potential calculations is employed to perform a systematic investigation of the adsorption energetics, structural features, and electronic structure of platinum nanoclusters supported on both defective and defect-free graphene.
Abstract: Graphene nanosheets serve as excellent support materials in the synthesis of advanced metal nanoparticle–graphene electrocatalysts. In this study, we employ a combination of density functional theory and bond-order potential calculations to perform a systematic investigation of the adsorption energetics, structural features, and electronic structure of platinum nanoclusters supported on both defective and defect-free graphene. We establish a hierarchy of point defects and their reconstructions that can act as strong trapping sites for platinum nanoclusters and inhibit catalyst sintering. We demonstrate that the preferred low-energy structure of supported platinum nanoclusters are neither high-symmetry structures (e.g., icosahedral, cuboctahedral) nor readily derived from moderate structural distortions of high-symmetry structures, as is often assumed in computational models. Rather, supported nanoparticles assume open, low-symmetry shapes much like those observed in earlier computational work on annealing...
220 citations
TL;DR: Despite the universality, the computational efficiency of MBN Explorer is comparable (and in some cases even higher) than the computationalefficiency of other software packages, making MBN explorer a possible alternative to the available codes.
Abstract: We present a multipurpose computer code MesoBioNano Explorer (MBN Explorer). The package allows to model molecular systems of varied level of complexity. In particular, MBN Explorer is suited to compute system's energy, to optimize molecular structure as well as to consider the molecular and random walk dynamics. MBN Explorer allows to use a broad variety of interatomic potentials, to model different molecular systems, such as atomic clusters, fullerenes, nanotubes, polypeptides, proteins, DNA, composite systems, nanofractals, and so on. A distinct feature of the program, which makes it significantly different from the existing codes, is its universality and applicability to the description of a broad range of problems involving different molecular systems. Most of the existing codes are developed for particular classes of molecular systems and do not permit multiscale approach while MBN Explorer goes beyond these drawbacks. On demand, MBN Explorer allows to group particles in the system into rigid fragments, thereby significantly reducing the number of dynamical degrees of freedom. Despite the universality, the computational efficiency of MBN Explorer is comparable (and in some cases even higher) than the computational efficiency of other software packages, making MBN Explorer a possible alternative to the available codes. © 2012 Wiley Periodicals, Inc.
141 citations
TL;DR: In this article, the authors simulate crystallographically consistent grain boundary networks and measure four network properties: the cluster mass distribution, the average radius of gyration, the connectivity length and the strength of the percolating cluster.
69 citations
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Book•
01 Jan 1994
TL;DR: Clusters of Atoms and Molecules as mentioned in this paper is devoted to theoretical concepts and experimental techniques important in the rapidly expanding field of cluster science, and it contains several well-integrated treatments, all prepared by experts.
Abstract: Clusters of Atoms and Molecules I is devoted to theoretical concepts and experimental techniques important in the rapidly expanding field of cluster science. Cluster properties are dicussed for clusters composed of alkali metals, semiconductors, transition metals, carbon, oxides and halides of alkali metals, rare gases, and neutral molecules. The book contains several well-integrated treatments, all prepared by experts. Each contribution starts out as simple as possible and ends with the latest results, so that the book can serve as a text for a course, an introduction into the field, or as a reference book for the expert.
153 citations