Cagelike Au₃₂ detected in relativistic density-functional calculations of optical spectroscopy

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Wei Fa, Jian Zhou, Chuanfu Luo, and Jinming Dong
Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures, and Department of Physics, Nanjing University, Nanjing, 210093, China

Received 25 July 2005; published 7 February 2006

Theoptical absorptions of different Au₃₂ isomers in the whole frequencyrange from the far-infrared (FIR) to near-ultraviolet (UV) have beencalculated using the relativistic density-functional method in order to identifytheir geometrical structures. It is found that there exists adistinctive difference between the absorption spectra of the icosahedral cage-likeAu₃₂ and its amorphous isomers. The former shows significant absorptionpeaks in the visible and near-UV range, and a characteristicFIR-active mode at 46 cm^–1, making it possible to be distinguishedfrom others, which suggests that the optical spectra can thusbe used as an efficient experimental tool to detect the"golden fullerene."

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.085405
DOI:	10.1103/PhysRevB.73.085405
PACS:	36.40.Mr; 36.40.Vz; 71.15.Mb; 78.67.-n 36.40.Mr Spectroscopy and geometrical structure of atomic and molecular clusters 36.40.Vz Optical properties of atomic and molecular clusters 71.15.Mb Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure) 78.67.-n Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures YEAR: 2006
KEYWORDS:	gold, metal clusters, density functional theory, infrared spectra, ultraviolet spectra, visible spectra

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