Structure and bonding in the ubiquitous icosahedral metallic gold cluster Au 144(SR) 60

Olga Lopez-Acevedo; Jaakko Akola; Robert L. Whetten; Henrik Grönbeck; Hannu Häkkinen

doi:10.1021/jp8115098

Structure and bonding in the ubiquitous icosahedral metallic gold cluster Au ₁₄₄(SR) ₆₀

Olga Lopez-Acevedo, Jaakko Akola, Robert L. Whetten, Henrik Grönbeck, Hannu Häkkinen

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

386 Scopus citations

Abstract

Density-functional theory computations on a cluster Au ₁₄₄ (SR) ₆₀ with an icosahedral Au ₁₁₄ core with 30 RS-Au-SR units protecting its surface yield an excellent fit of the structure factor to the experimental X-ray scattering structure factor measured earlier for 29 kDa thiolate-protected gold clusters. This cluster has a special combination of atomic and electronic structure that provides explanations for the observed stability and capacitive charging properties with several available oxidation states in electrochemistry and optical absorption extending well into the infrared region.

Original language	English (US)
Pages (from-to)	5035-5038
Number of pages	4
Journal	Journal of Physical Chemistry C
Volume	113
Issue number	13
DOIs	https://doi.org/10.1021/jp8115098
State	Published - Apr 2 2009
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 = "Density-functional theory computations on a cluster Au 144 (SR) 60 with an icosahedral Au 114 core with 30 RS-Au-SR units protecting its surface yield an excellent fit of the structure factor to the experimental X-ray scattering structure factor measured earlier for 29 kDa thiolate-protected gold clusters. This cluster has a special combination of atomic and electronic structure that provides explanations for the observed stability and capacitive charging properties with several available oxidation states in electrochemistry and optical absorption extending well into the infrared region.",

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AU - Lopez-Acevedo, Olga

AU - Akola, Jaakko

AU - Whetten, Robert L.

AU - Grönbeck, Henrik

AU - Häkkinen, Hannu

PY - 2009/4/2

Y1 - 2009/4/2

N2 - Density-functional theory computations on a cluster Au 144 (SR) 60 with an icosahedral Au 114 core with 30 RS-Au-SR units protecting its surface yield an excellent fit of the structure factor to the experimental X-ray scattering structure factor measured earlier for 29 kDa thiolate-protected gold clusters. This cluster has a special combination of atomic and electronic structure that provides explanations for the observed stability and capacitive charging properties with several available oxidation states in electrochemistry and optical absorption extending well into the infrared region.

AB - Density-functional theory computations on a cluster Au 144 (SR) 60 with an icosahedral Au 114 core with 30 RS-Au-SR units protecting its surface yield an excellent fit of the structure factor to the experimental X-ray scattering structure factor measured earlier for 29 kDa thiolate-protected gold clusters. This cluster has a special combination of atomic and electronic structure that provides explanations for the observed stability and capacitive charging properties with several available oxidation states in electrochemistry and optical absorption extending well into the infrared region.

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Structure and bonding in the ubiquitous icosahedral metallic gold cluster Au ₁₄₄(SR) ₆₀

Abstract

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