5.1. Nanoalloys of Group 11 (Cu, Ag, Au) 865 5.1.1. Cu−Ag 866 5.1.2. Cu−Au 867 5.1.3. Ag−Au 870 5.1.4. Cu−Ag−Au 872 5.2. Nanoalloys of Group 10 (Ni, Pd, Pt) 872 5.2.1. Ni−Pd 872 * To whom correspondence should be addressed. Phone: +39010 3536214. Fax:+39010 311066. E-mail: ferrando@fisica.unige.it. † Universita di Genova. ‡ Argonne National Laboratory. § University of Birmingham. | As of October 1, 2007, Chemical Sciences and Engineering Division. Volume 108, Number 3

Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles

DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package

The General Utility Lattice Program (GULP) has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented. Both the background theory is described, as well as providing a concise review of some of the previous applications in order to demonstrate the range of its use. Examples are presented of work performed using the new compatibilities of the software, including the calculation of Born effective charges, mechanical properties as a function of applied pressure, calculation of frequency-dependent dielectric data, surface reconstructions of calcite and the performance of a linear-scaling algorithm for bond-order potentials.

The general utility lattice program (GULP)

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

DL_POLY is a general-purpose molecular dynamics simulation package, which was developed by Daresbury Laboratory in the mid-1990s for the molecular simulation community in the United Kingdom. The package now has a world-wide user base and applications in many areas of molecular simulation. In this article we briefly review the history and design of the package and highlight some recent applications in the areas of; liquids and solutions; spectroscopy; ionic solids; molecular crystals; polymers; glasses; membranes; proteins; solid and liquid interfaces; catalysis; liquid crystals; intercalation and clathrates; and novel systems. The strengths and weaknesses of the code and its future in the near term are also discussed.

DL_POLY: Application to molecular simulation

Finnis–Sinclair potentials are developed for computer simulations in which van der Waals type interactions between well separated atomic clusters are as important as the description of metallic bonding at short range. The potentials always favour f.c.c. and h.c.p. structures over the b.c.c. structure. They display convenient scaling properties for both length and energy, and a number of properties of the perfect crystal may be derived analytically.

J. Chen

Papers

Long-range Finnis–Sinclair potentials