Theoretical study of optical properties of gold clusters

V.E. Matulis; D. M. Palagin; O. A. Ivashkevich

doi:10.1134/S1070363210060071

Theoretical study of optical properties of gold clusters

V.E. Matulis, D. M. Palagin, O. A. Ivashkevich

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Abstract

Characteristics of photoelectron spectrum of Au^2- and Au ^4- clusters were calculated using different functionals and basis sets, and the results were compared with experimental data. The TD-B3LYP/LANL2Z method was shown to provide for calculation of these characteristics with good accuracy. Based on these results we suggested the methods and carried out appropriate calculations of the absorption and emission for different isomers of Au8 clusters. It was shown that the best agreement with the experimental data is observed for the planar C_2ν "hexagon+1" structure, therefore, this is the structure observed experimentally. The calculated value of the Stokes shift for the specified structure does not exceed 12 nm, which is also in good agreement with experimental results.

Original language	English
Pages (from-to)	1078-1085
Number of pages	8
Journal	Russian Journal of General Chemistry
Volume	80
Issue number	6
DOIs	https://doi.org/10.1134/S1070363210060071
Publication status	Published - Jun 2010
Externally published	Yes

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title = "Theoretical study of optical properties of gold clusters",

abstract = "Characteristics of photoelectron spectrum of Au2- and Au 4- clusters were calculated using different functionals and basis sets, and the results were compared with experimental data. The TD-B3LYP/LANL2Z method was shown to provide for calculation of these characteristics with good accuracy. Based on these results we suggested the methods and carried out appropriate calculations of the absorption and emission for different isomers of Au8 clusters. It was shown that the best agreement with the experimental data is observed for the planar C2ν {"}hexagon+1{"} structure, therefore, this is the structure observed experimentally. The calculated value of the Stokes shift for the specified structure does not exceed 12 nm, which is also in good agreement with experimental results.",

author = "V.E. Matulis and Palagin, {D. M.} and Ivashkevich, {O. A.}",

year = "2010",

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doi = "10.1134/S1070363210060071",

language = "English",

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T1 - Theoretical study of optical properties of gold clusters

AU - Matulis, V.E.

AU - Palagin, D. M.

AU - Ivashkevich, O. A.

PY - 2010/6

Y1 - 2010/6

N2 - Characteristics of photoelectron spectrum of Au2- and Au 4- clusters were calculated using different functionals and basis sets, and the results were compared with experimental data. The TD-B3LYP/LANL2Z method was shown to provide for calculation of these characteristics with good accuracy. Based on these results we suggested the methods and carried out appropriate calculations of the absorption and emission for different isomers of Au8 clusters. It was shown that the best agreement with the experimental data is observed for the planar C2ν "hexagon+1" structure, therefore, this is the structure observed experimentally. The calculated value of the Stokes shift for the specified structure does not exceed 12 nm, which is also in good agreement with experimental results.

AB - Characteristics of photoelectron spectrum of Au2- and Au 4- clusters were calculated using different functionals and basis sets, and the results were compared with experimental data. The TD-B3LYP/LANL2Z method was shown to provide for calculation of these characteristics with good accuracy. Based on these results we suggested the methods and carried out appropriate calculations of the absorption and emission for different isomers of Au8 clusters. It was shown that the best agreement with the experimental data is observed for the planar C2ν "hexagon+1" structure, therefore, this is the structure observed experimentally. The calculated value of the Stokes shift for the specified structure does not exceed 12 nm, which is also in good agreement with experimental results.

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VL - 80

SP - 1078

EP - 1085

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

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ER -

Theoretical study of optical properties of gold clusters

Abstract

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