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Computational Chemistry: From the Hydrogen Molecule to Nanostructures Read chapter Read first chapter

2017 | OriginalPaper | Chapter

30. Variation of the Surface to Bulk Contribution to Cluster Properties

Authors : Antonis N. Andriotis, Zacharias G. Fthenakis, Madhu Menon

Published in: Handbook of Computational Chemistry

Publisher: Springer International Publishing

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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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previous chapter Modeling of Quasi-One-Dimensional Carbon Nanostructures with Density Functional Theory
next chapter Theoretical Studies of Structural and Electronic Properties of Clusters
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Metadata
Title
Variation of the Surface to Bulk Contribution to Cluster Properties
Authors
Antonis N. Andriotis
Zacharias G. Fthenakis
Madhu Menon
Copyright Year
2017
Book
Handbook of Computational Chemistry

Print ISBN: 978-3-319-27281-8

Electronic ISBN: 978-3-319-27282-5

Copyright Year: 2017

DOI
https://doi.org/10.1007/978-3-319-27282-5_25

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