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.

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Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

We present a new scheme to extract numerically optimal interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature. The extensive data set overcomes the difficulties encountered by traditional fitting approaches when using rich and complex analytic forms, allowing to construct potentials with a degree of accuracy comparable to that obtained by ab initio methods. A glue potential for aluminium obtained with this method is presented and discussed.

https://iopscience.iop.org/article/10.1209/0295-5075/26/8/005/pdf

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method

http://myweb.clemson.edu/~daw/D_reprints/MatSciRep.v9p251y93.pdf

The embedded-atom method: a review of theory and applications

We review in this article the current theoretical understanding of collective and single particle diffusion on surfaces and how it relates to the existing experimental data. We begin with a brief survey of the experimental techniques that have been employed for the measurement of the surface diffusion coefficients. This is followed by a section on the basic concepts involved in this field. In particular, we wish to clarify the relation between jump or exchange motion on microscopic length scales, and the diffusion coefficients which can be defined properly only in the long length and time scales. The central role in this is played by the memory effects. We also discuss the concept of diffusion under nonequilibrium conditions. In the third section, a variety of different theoretical approaches that have been employed in studying surface diffusion such as first principles calculations, transition state theory, the Langevin equation, Monte Carlo and molecular dynamics simulations, and path integral formalism...

Collective and single particle diffusion on surfaces

Highly optimized embedded-atom-method (EAM) potentials have been developed for 14 face-centered-cubic (fcc) elements across the periodic table. The potentials were developed by fitting the potential-energy surface (PES) of each element derived from high-precision first-principles calculations. The as-derived potential-energy surfaces were shifted and scaled to match experimental reference data. In constructing the PES, a variety of properties of the elements were considered, including lattice dynamics, mechanical properties, thermal behavior, energetics of competing crystal structures, defects, deformation paths, liquid structures, and so forth. For each element, the constructed EAM potentials were tested against the experiment data pertaining to thermal expansion, melting, and liquid dynamics via molecular dynamics computer simulation. The as-developed potentials demonstrate high fidelity and robustness. Owing to their improved accuracy and wide applicability, the potentials are suitable for high-quality atomistic computer simulation of practical applications.

https://link.aps.org/accepted/10.1103/PhysRevB.83.134118

Highly optimized embedded-atom-method potentials for fourteen fcc metals

Many well known difficulties associated with the use of two-body forces for the description of metallic systems may be overcome by using an expression for the total energy of the form V = ½Σ ij φ(r ij ) + Σ i U(ni), where n i = Σiρ(r ij ) is a generalized atomic coordination. The three functions φ(r), U(n) and ρ(r) are constructed empirically, by fitting several physical quantities including thermal and surface properties. This simple many-body force scheme can be used in molecular-dynamics simulations with few overheads compared with pair-wise systems. We present our realization for gold and summarize the results of recent structural and dynamical studies of Au surfaces.

M. Parrinello

Papers

Simulation of gold in the glue model