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2012 | OriginalPaper | Buchkapitel

Variation of the Surface to Bulk Contribution to Cluster Properties

verfasst von : Antonis N. Andriotis, Zacharias G. Fthenakis, Madhu Menon

Erschienen in: Handbook of Computational Chemistry

Verlag: Springer Netherlands

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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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Vorheriges Kapitel Modeling of Quasi-One-Dimensional Carbon Nanostructures with Density Functional Theory

Nächstes Kapitel Theoretical Studies of Structural and Electronic Properties of Clusters

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Titel: Variation of the Surface to Bulk Contribution to Cluster Properties
verfasst von: Antonis N. Andriotis
Zacharias G. Fthenakis
Madhu Menon
Verlag: Springer Netherlands
Buch: Handbook of Computational Chemistry
Print ISBN: 978-94-007-0710-8

Electronic ISBN: 978-94-007-0711-5

Copyright-Jahr: 2012
DOI: https://doi.org/10.1007/978-94-007-0711-5_25

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