Vibrational normal modes of small thiolate-protected gold clusters

Alfredo Tlahuice-Flores; Robert L. Whetten; Miguel Jose-Yacaman

doi:10.1021/jp4033063

Vibrational normal modes of small thiolate-protected gold clusters

Alfredo Tlahuice-Flores, Robert L. Whetten, Miguel Jose-Yacaman

Research output: Contribution to journal › Article › peer-review

67 Scopus citations

Abstract

This report addresses a density functional theory study of the vibrational normal modes of small-sized thiolate-protected gold clusters. Calculated far-infrared (far-IR) and low-frequency Raman spectra of established thiolate-protected gold clusters (4, 12, 18, 19, 20, 24, and 25 Au atoms) show characteristic peaks in the range of 20-350 cm^-1 that can be attributed to the breathing mode of the gold core, Au-S-Au bending modes and Au-S stretching modes. It was found that as cluster size increases the Au ₁₃ breathing mode of Au₂₅ cluster emerges. This study reveals both systematic and specific characteristics that may provide a basis for identification ("fingerprinting") by far-IR and low-frequency Raman spectroscopy of the many diverse gold-thiolate cluster compounds.

Original language	English (US)
Pages (from-to)	12191-12198
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	117
Issue number	23
DOIs	https://doi.org/10.1021/jp4033063
State	Published - Jun 13 2013
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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abstract = "This report addresses a density functional theory study of the vibrational normal modes of small-sized thiolate-protected gold clusters. Calculated far-infrared (far-IR) and low-frequency Raman spectra of established thiolate-protected gold clusters (4, 12, 18, 19, 20, 24, and 25 Au atoms) show characteristic peaks in the range of 20-350 cm-1 that can be attributed to the breathing mode of the gold core, Au-S-Au bending modes and Au-S stretching modes. It was found that as cluster size increases the Au 13 breathing mode of Au25 cluster emerges. This study reveals both systematic and specific characteristics that may provide a basis for identification ({"}fingerprinting{"}) by far-IR and low-frequency Raman spectroscopy of the many diverse gold-thiolate cluster compounds.",

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AU - Tlahuice-Flores, Alfredo

AU - Whetten, Robert L.

AU - Jose-Yacaman, Miguel

PY - 2013/6/13

Y1 - 2013/6/13

N2 - This report addresses a density functional theory study of the vibrational normal modes of small-sized thiolate-protected gold clusters. Calculated far-infrared (far-IR) and low-frequency Raman spectra of established thiolate-protected gold clusters (4, 12, 18, 19, 20, 24, and 25 Au atoms) show characteristic peaks in the range of 20-350 cm-1 that can be attributed to the breathing mode of the gold core, Au-S-Au bending modes and Au-S stretching modes. It was found that as cluster size increases the Au 13 breathing mode of Au25 cluster emerges. This study reveals both systematic and specific characteristics that may provide a basis for identification ("fingerprinting") by far-IR and low-frequency Raman spectroscopy of the many diverse gold-thiolate cluster compounds.

AB - This report addresses a density functional theory study of the vibrational normal modes of small-sized thiolate-protected gold clusters. Calculated far-infrared (far-IR) and low-frequency Raman spectra of established thiolate-protected gold clusters (4, 12, 18, 19, 20, 24, and 25 Au atoms) show characteristic peaks in the range of 20-350 cm-1 that can be attributed to the breathing mode of the gold core, Au-S-Au bending modes and Au-S stretching modes. It was found that as cluster size increases the Au 13 breathing mode of Au25 cluster emerges. This study reveals both systematic and specific characteristics that may provide a basis for identification ("fingerprinting") by far-IR and low-frequency Raman spectroscopy of the many diverse gold-thiolate cluster compounds.

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Vibrational normal modes of small thiolate-protected gold clusters

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