Site-Specific analysis of response properties of sodium clusters

K. Jackson, M. Yang, J. Jellinek

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

Abstract

A scheme we have formulated recently for partitioning the total dipole moments and polarizabilities of finite systems into site-specific contributions is used to analyze the structure-/shape- and size-specific aspects of the dipole moments and polarizabilities of small sodium clusters. The procedure is based on dividing the system volume into cells associated with its atoms. The site-specific, or atomic, dipole moments and polarizabilities are computed from the charge densities within the individual cells (“atomic volumes”) and the changes in these densities in response to an external electric field. The atomic dipole moments and polarizabilities are further partitioned into local (or “dipole”) and “charge-transfer” components. It is shown that the polarizabilities associated with the individual Na atoms vary considerably with the structure/shape of the cluster and the location of the atom within a given structure. Surface atoms, especially those at edges, have larger polarizabilities than interior atoms. The contribution of the charge-transfer components to the total polarizability increases with the cluster size.

Original languageEnglish
Title of host publicationLatest Advances in Atomic Cluster Collisions
Subtitle of host publicationStructure and Dynamics from the Nuclear to the Biological Scale
PublisherImperial College Press
Pages72-85
Number of pages14
ISBN (Electronic)9781848162389
ISBN (Print)9781848162372
DOIs
StatePublished - Jan 1 2008

Keywords

  • Clusters
  • Electric dipoles
  • Polarizability
  • Size-dependence of properties

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