The Adsorption of Nitromethane on the Au (111) Surface

doi:10.3390/i2050211

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Int. J. Mol. Sci. 2001, 2(5), 211-220; doi:10.3390/i2050211

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The Adsorption of Nitromethane on the Au (111) Surface

J. R. B. Gomes and F. Illas*

Departament de Química Física i Centre de Recerca en Química Teòrica, Universitat de Barcelona, C/ Martí i Franquès 1, E-08028 Barcelona, Spain

* Author to whom correspondence should be addressed.

Received: 26 September 2001 / Accepted: 19 October 2001 / Published: 13 November 2001

(This article belongs to the Special Issue Elementary Steps in Heterogeneous Catalysis: Theory and Experiment (Papers from Euroconference on Molecular Mechanism of Heterogeneous Catalysis Held in San Feliu de Guixols, Spain, in June 2001))

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Abstract: The density functional theory (DFT) based hybrid-method B3LYP has been used to study the interaction of the nitromethane molecule (CH₃NO₂) with the Au(111) surface. The perfect Au(111) surface has been represented by a rather large cluster model, Au₂₂, that was in turn used to extract information about the preferred adsorption geometry of the CH₃NO₂ species. In order to extract energetic information about the stability of adsorbed nitromethane, calculations were also performed for the gas-phase CH₃NO₂ molecule. The results obtained here are used to interpret experimental data. The computed geometry for adsorbed CH₃NO₂ agrees with the structure proposed from a previous experimental work.

Keywords: Nitromethane; density functional theory; Au(111); chemisorption; molecular geometry

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MDPI and ACS Style

Gomes, J.R.B.; Illas, F. The Adsorption of Nitromethane on the Au (111) Surface. Int. J. Mol. Sci. 2001, 2, 211-220.

AMA Style

Gomes JRB, Illas F. The Adsorption of Nitromethane on the Au (111) Surface. International Journal of Molecular Sciences. 2001; 2(5):211-220.

Chicago/Turabian Style

Gomes, J. R.B.; Illas, F. 2001. "The Adsorption of Nitromethane on the Au (111) Surface." Int. J. Mol. Sci. 2, no. 5: 211-220.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert