Size dependence of the static polarizabilities and absorption spectra of Agn(n=28) clusters

Juan C. Idrobo, Serdar Öğüt, and Julius Jellinek
Phys. Rev. B 72, 085445 – Published 19 August 2005; Erratum Phys. Rev. B 77, 239901 (2008)

Abstract

Static polarizabilities and optical absorption spectra of ground state structures of Agn clusters (n=28) are investigated from first principles within static and time-dependent density functional theory. The static polarizabilities of the clusters with less than 7 atoms exhibit even-odd oscillations. The polarizabilities of Ag7 and Ag8 are very close and noticeably lower. This change in the behavior of the static polarizability is correlated with the transition from two-dimensional to three-dimensional structures at n=7. The optical spectra calculated within the time-dependent local density approximation indicate sharp excitations in the 3–5 eV region. These are associated mainly with s electrons, although d electrons also affect the spectra by quenching the oscillator strengths through screening of the s electrons and by getting partially involved in the excitations. The calculated optical spectra are in good agreement with the available experimental data and results from earlier theoretical studies.

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  • Received 13 June 2005

DOI:https://doi.org/10.1103/PhysRevB.72.085445

©2005 American Physical Society

Erratum

Authors & Affiliations

Juan C. Idrobo and Serdar Öğüt

  • Department of Physics, University of Illinois at Chicago, Chicago, Illinois 60607, USA

Julius Jellinek

  • Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA

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Issue

Vol. 72, Iss. 8 — 15 August 2005

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