Structural transitions from pyramidal to fused planar to tubular to core/shell compact in gold clusters: Aun- (n = 21-25)

Satya Bulusu; Xi Li; Lai Sheng Wang; Xiao Cheng Zeng

doi:10.1021/jp068897v

Structural transitions from pyramidal to fused planar to tubular to core/shell compact in gold clusters: Au_n^- (n = 21-25)

Satya Bulusu, Xi Li, Lai Sheng Wang, Xiao Cheng Zeng

Chemistry

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Abstract

We report a joint theoretical and experimental study of low-lying structures and structural transitions of gold cluster anions Au_n ^- in the size range of n = 21-25. Well-resolved photoelectron spectra are used to compare with density functional theory calculations and to identify the low-lying structures of the gold cluster anions. Due to the high stability of the tetrahedral Au₂₀, the pyramid-based structures are found to be competitive for n = 21-23. In addition to the pyramid-based structures, global-minimum searches also reveal two other generic structural types of low-lying clusters in the size range of n = 21-24, namely, the fused-planar and the hollow-tubular structures. At n = 24, the pyramid-based structures are no longer competitive and the hollow-tubular structures dominate the low-lying population. At n = 25, a structural transition from hollow-tubular to core/shell compact structure is observed.

Original language	English (US)
Pages (from-to)	4190-4198
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	111
Issue number	11
DOIs	https://doi.org/10.1021/jp068897v
State	Published - Mar 22 2007

ASJC Scopus subject areas

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

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title = "Structural transitions from pyramidal to fused planar to tubular to core/shell compact in gold clusters: Aun- (n = 21-25)",

abstract = "We report a joint theoretical and experimental study of low-lying structures and structural transitions of gold cluster anions Aun - in the size range of n = 21-25. Well-resolved photoelectron spectra are used to compare with density functional theory calculations and to identify the low-lying structures of the gold cluster anions. Due to the high stability of the tetrahedral Au20, the pyramid-based structures are found to be competitive for n = 21-23. In addition to the pyramid-based structures, global-minimum searches also reveal two other generic structural types of low-lying clusters in the size range of n = 21-24, namely, the fused-planar and the hollow-tubular structures. At n = 24, the pyramid-based structures are no longer competitive and the hollow-tubular structures dominate the low-lying population. At n = 25, a structural transition from hollow-tubular to core/shell compact structure is observed.",

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AU - Bulusu, Satya

AU - Li, Xi

AU - Wang, Lai Sheng

AU - Zeng, Xiao Cheng

PY - 2007/3/22

Y1 - 2007/3/22

N2 - We report a joint theoretical and experimental study of low-lying structures and structural transitions of gold cluster anions Aun - in the size range of n = 21-25. Well-resolved photoelectron spectra are used to compare with density functional theory calculations and to identify the low-lying structures of the gold cluster anions. Due to the high stability of the tetrahedral Au20, the pyramid-based structures are found to be competitive for n = 21-23. In addition to the pyramid-based structures, global-minimum searches also reveal two other generic structural types of low-lying clusters in the size range of n = 21-24, namely, the fused-planar and the hollow-tubular structures. At n = 24, the pyramid-based structures are no longer competitive and the hollow-tubular structures dominate the low-lying population. At n = 25, a structural transition from hollow-tubular to core/shell compact structure is observed.

AB - We report a joint theoretical and experimental study of low-lying structures and structural transitions of gold cluster anions Aun - in the size range of n = 21-25. Well-resolved photoelectron spectra are used to compare with density functional theory calculations and to identify the low-lying structures of the gold cluster anions. Due to the high stability of the tetrahedral Au20, the pyramid-based structures are found to be competitive for n = 21-23. In addition to the pyramid-based structures, global-minimum searches also reveal two other generic structural types of low-lying clusters in the size range of n = 21-24, namely, the fused-planar and the hollow-tubular structures. At n = 24, the pyramid-based structures are no longer competitive and the hollow-tubular structures dominate the low-lying population. At n = 25, a structural transition from hollow-tubular to core/shell compact structure is observed.

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Structural transitions from pyramidal to fused planar to tubular to core/shell compact in gold clusters: Au_n^- (n = 21-25)

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