Relationship between Ionization Potential, Polarizability, and Softness:  A Case Study of Lithium and Sodium Metal Clusters

The properties of the alkali metal clusters have been investigated by using ab initio electronic structure calculations, with special reference to their structural evolution and the size dependence of several reactivity descriptors, such as ionization potential, electron affinity, polarizability, ch...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-08, Vol.108 (32), p.6661-6666
Main Authors: Chandrakumar, K. R. S, Ghanty, Tapan K, Ghosh, Swapan K
Format: Article
Language:English
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Summary:The properties of the alkali metal clusters have been investigated by using ab initio electronic structure calculations, with special reference to their structural evolution and the size dependence of several reactivity descriptors, such as ionization potential, electron affinity, polarizability, chemical potential, hardness, softness, etc. Also shown is a good inverse correlation between the dipole polarizability and the ionization potential of the neutral clusters. Similarly, the softness parameter has also been shown to correlate strongly with the dipole polarizability of the clusters. The present work thus will have some important implications in the calculation of polarizability of metal clusters in terms of the corresponding ionization potentials directly.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp048522e