Atomistic description of electric dipole polarizability in Si nHm

S. Srinivas, M. Yang, K. A. Jackson, J. Jellinek

Research output: Contribution to journalConference articlepeer-review

1 Scopus citations

Abstract

A scheme for decomposing the polarizabihty of an atomic cluster into atomistic components is apphed to a series of hydrogenated silicon clusters, SinHm, from SiH4 to Si35H 36. The method is based on the Hirshfeld or "stockholder" approach for defining atomic charge densities. The stockholder densities are used to compute atomic dipole moments and polarizabilities. These are then readily broken into dipolar and charge-fransfer parts. The results for the SinHm clusters show significant variations in the total atomic polarizability and in the relative importance of dipolar and charge-transfer components for atoms in different locations within the clusters, particularly for atoms near the cluster center in comparison with those near the surface. The charge-transfer contribution to the total cluster polarizability is found to increase in importance with overall cluster size. Removing H atoms from a cluster to create dangling bonds on surface Si atoms increases the atomic polarizability of these atoms, as well as the overall polarizability of the clusters.

Original languageEnglish
Pages (from-to)71-81
Number of pages11
JournalAIP Conference Proceedings
Volume1108
DOIs
StatePublished - 2009
Externally publishedYes
Event6th International Conference on Computational Methods in Science and Engineering, ICCMSE 2008 - Hersonissos, Crete, Greece
Duration: Sep 25 2008Sep 30 2008

Keywords

  • Cluster
  • Electric dipole moment
  • Polarizability
  • Size-dependence of properties

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