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Variation of the Surface to Bulk Contribution to Cluster Properties

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Handbook of Computational Chemistry

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Abstract

Recent computer simulations have indicated that there is a linear relationship between the melting and the Curie temperatures for Ni n (n ≤ 201) clusters. In this chapter, it is argued that this result is a consequence of the fact that the surface and the core (bulk) contributions to the cluster properties vary with the cluster size in an analogous way. The universal aspect of this result is also discussed. Among the many interesting consequences resulting from this relationship is the intriguing possibility of the coexistence of melting and magnetization. As demonstrated, these conclusions have as their origin the major contribution coming from the melting/magnetization ratio arising from surface effects and appear to overshadow all other contributions. As a result, this can be quantified with approximate methods which are suitable for describing any major surface contribution to a cluster property.

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Acknowledgments

The present work is supported by grants from US-DOE (DE-FG02-00ER45817 and DE-FG02-07ER46375).

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Authors and Affiliations

  1. Institute of Electronic Structure and Laser, FORTH, P.O. Box 1527, 71110, Heraklio, Crete, Greece

    Antonis N. Andriotis, Zacharias G. Fthenakis & Madhu Menon

Authors
  1. Antonis N. Andriotis
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  2. Zacharias G. Fthenakis
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  3. Madhu Menon
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Editor information

Editors and Affiliations

  1. Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS, 39217, USA

    Jerzy Leszczynski

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Andriotis, A.N., Fthenakis, Z.G., Menon, M. (2012). Variation of the Surface to Bulk Contribution to Cluster Properties. In: Leszczynski, J. (eds) Handbook of Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0711-5_25

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