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Metal Clusters and Nanoalloys pp 29–79Cite as

Density-Functional Theory of Free and Supported Metal Nanoclusters and Nanoalloys

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Part of the book series: Nanostructure Science and Technology ((NST))

Abstract

Metal nanoclusters and nanoalloys (i.e., pure or mixed metallic aggregates of dimensions ranging between 1 and 100 nm) are the subject of great interest in basic science as well as in current technology where they find many applications for their unique properties: from chemical sensing (artificial noses) to heterogeneous catalysis, from magnetic recording to opto-electronic devices. First-principles theoretical approaches (i.e., approaches based on an explicit description of the many-electron wave function) have proved able to describe with good accuracy the complexities of the chemical bond in such systems, but their application is limited by the involved computational effort, rapidly increasing as a function of the size of the system. Among first-principles approaches, density-functional theory (DFT) is most often employed, as it currently represents the best compromise between accuracy and computational effort. Despite the inherent demands of DFT calculations, contemporary advances both in methods and hardware are continuously extending the range of systems to which these approaches can be successfully applied using available computational resources, and nowadays electronic structure simulations are routinely conducted using one of the several black-box packages available. These efforts have brought about a wealth of basic knowledge on metal nanoclusters and nanoalloys, furnishing a deeper—sometimes novel—interpretation of experiments and significantly increasing our understanding of these systems. Many specific features of the metallic bond at the nanoscale have been highlighted, especially in the range of sub-nanometer to few-nanometer particles. Exotic morphologies and unusual structural arrangements have been rationalized and their link to peculiar properties of metal particles have been proposed. In this chapter, after a brief introduction to the basics of DFT (and other wave function approaches for comparison), examples of first-principles predictive computational science in the field of the structure of metal nanoclusters and nanoalloys will be reviewed with the aim of providing some understanding of basic concepts and of present capabilities and limitations. The form of the presentation will be rigorous—yet hopefully accessible to nonexperts (students and experimentalists alike) via the extensive use of pictorial representations. Remarks on future perspectives in this field will conclude the chapter.

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Acknowledgments

Financial support from the Italian CNR for the project SSA-TMN within the framework of the ESF EUROCORES SONS, and from European Community Sixth and Seventh Framework Programme for the projects GSOMEN (No. NMP4-CT-2004–001594) and SEPON (No. ERC-2008-AdG-227457) are gratefully acknowledged. Many of the DFT calculations here described were performed at the CINECA Supercomputing Center within an agreement with Italian CNR, and also at the CASPUR Supercomputing Center. The authors are indebted to Riccardo Ferrando, Giulia Rossi, Edoardo Aprà, Roy. L. Johnston, Lauro Oliver Paz-Borbon, Paul S. West, Francesca Baletto, Christine Mottet, Mauro Causà, Gaetano Granozzi, Claude Henry, Luca Gavioli, Stefan Vajda, Falko Netzer, Fabio R. Negreiros, Luca Sementa, and Iorwerth O. Thomas for very stimulating collaborations and/or many interesting discussions.

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    Alessandro Fortunelli & Giovanni Barcaro

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Fortunelli, A., Barcaro, G. (2013). Density-Functional Theory of Free and Supported Metal Nanoclusters and Nanoalloys. In: Metal Clusters and Nanoalloys. Nanostructure Science and Technology. Springer, New York, NY. https://doi.org/10.1007/978-1-4614-3643-0_2

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