A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters

X. Wu; L. Senapati; S. K. Nayak; A. Selloni; M. Hajaligol

doi:10.1063/1.1483067

A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters

X. Wu, L. Senapati, S. K. Nayak, A. Selloni, M. Hajaligol

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Abstract

The adsorption of carbon monoxide on small cationic, neutral and anionic gold clusters was studied by using density functional theory. The adsorption energies of the anions was found to increase with cluster size and reached a maximum level at Au₅CO^-. The results showed that the differences in adsorption energies for the different charge states decreased with increasing cluster size.

Original language	English (US)
Pages (from-to)	4010-4015
Number of pages	6
Journal	Journal of Chemical Physics
Volume	117
Issue number	8
DOIs	https://doi.org/10.1063/1.1483067
State	Published - Aug 22 2002

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1483067

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title = "A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters",

abstract = "The adsorption of carbon monoxide on small cationic, neutral and anionic gold clusters was studied by using density functional theory. The adsorption energies of the anions was found to increase with cluster size and reached a maximum level at Au5CO-. The results showed that the differences in adsorption energies for the different charge states decreased with increasing cluster size.",

author = "X. Wu and L. Senapati and Nayak, {S. K.} and A. Selloni and M. Hajaligol",

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AU - Wu, X.

AU - Senapati, L.

AU - Nayak, S. K.

AU - Selloni, A.

AU - Hajaligol, M.

PY - 2002/8/22

Y1 - 2002/8/22

N2 - The adsorption of carbon monoxide on small cationic, neutral and anionic gold clusters was studied by using density functional theory. The adsorption energies of the anions was found to increase with cluster size and reached a maximum level at Au5CO-. The results showed that the differences in adsorption energies for the different charge states decreased with increasing cluster size.

AB - The adsorption of carbon monoxide on small cationic, neutral and anionic gold clusters was studied by using density functional theory. The adsorption energies of the anions was found to increase with cluster size and reached a maximum level at Au5CO-. The results showed that the differences in adsorption energies for the different charge states decreased with increasing cluster size.

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A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters

Abstract

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