CagelikeAu32detected in relativistic density-functional calculations of optical spectroscopy

Abstract

The optical absorptions of different ${\mathrm{Au}}_{32}$ isomers in the whole frequency range from the far-infrared (FIR) to near-ultraviolet (UV) have been calculated using the relativistic density-functional method in order to identify their geometrical structures. It is found that there exists a distinctive difference between the absorption spectra of the icosahedral cage-like ${\mathrm{Au}}_{32}$ and its amorphous isomers. The former shows significant absorption peaks in the visible and near-UV range, and a characteristic FIR-active mode at $46\phantom{\rule{0.3em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$, making it possible to be distinguished from others, which suggests that the optical spectra can thus be used as an efficient experimental tool to detect the ``golden fullerene.''