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Exploring the Borderland between Physics and Chemistry: Theoretical Methods in the Study of Atomic Clusters

Published

Author(s)

Yamil Simon, Carlos A. Gonzalez, Patricio Fuentealba

Abstract

Experimental and theoretical studies of atomic clusters have proven to be a challenging research theme, but also one of great practical importance in developing new technologies [1 and references therein]. The physical and chemical properties of atomic clusters lie between the properties of molecular systems and solids and are often unique. This article describes a number of theoretical methodologies currently applied to study small atomic clusters. Several current methods for optimizing cluster geometries, such as genetic algorithm, simulated annealing and the big bang method are described and illustrated. We discuss the theoretical tools used in cluster studies to describe the chemical bonding and to predict chemical reactivity. In particular, we emphasize the use of the Electron Localization Function (ELF) and the Fukui function for these purposes. We also include a brief discussion of recent reports of unusual physical properties of metallic clusters and the application of Density Functional Theory methods to shed light on the physics of these phenomena. Of special interest is magnetism observed in clusters and films of gold, a typically diamagnetic metal.
Citation
Metallic Systems: A Quantum Chemists’ Perspective
Publisher Info
CRC Press, a Taylor & Francis Company, Boca Raton, FL

Keywords

atomic clusters, electron localization function, Fukui function

Citation

Simon, Y. , Gonzalez, C. and Fuentealba, P. (2010), Exploring the Borderland between Physics and Chemistry: Theoretical Methods in the Study of Atomic Clusters, CRC Press, a Taylor & Francis Company, Boca Raton, FL, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=907075 (Accessed November 29, 2022)
Created December 10, 2010, Updated September 12, 2019