Tunable Optical Properties of Icosahedral, Dodecahedral and Tetrahedral Clusters

Published

October 16, 2008

Author(s)

Rui-Hua Xie, Garnett W. Bryant, J Zhao, T Kar, V H. Smith

Abstract

Using time-dependent density functional theory, we show that the first singlet excitations of a series of icosahedral, dodecahedral and tetrahedral clusters are optically forbidden and that their optical absorption gaps and spectral properties are size-, shape-, composition-dependent and can be tuned broadly in the ultraviolet-visibleregion. Taking icosahedral clusters Al@Al_12} and Al@Pb_12} as examples, we demonstrate that the optical gaps of icosahedral clusters can be tailored from the ultraviolet to near-infrared by properly doping them with (transition) metals, hydrogen, group VIIB atoms, and organic functional groups. Our study suggests icosahedral, dodecahedral and tetrahedral clusters for tunable optical applications.

Citation

Physical Review Letters

Pub Type

Journals

Keywords

Ab initio, clusters, excitation, fluorescence, optical gap, Stokes shift, TD-DFT, UV, visible

Citation

Xie, R. , Bryant, G. , Zhao, J. , Kar, T. and Smith, V. (2008), Tunable Optical Properties of Icosahedral, Dodecahedral and Tetrahedral Clusters, Physical Review Letters (Accessed October 27, 2025)