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Vibrational and electron paramagnetic resonance properties of free and MgO supported AuCO complexes
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10.1063/1.2189852
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    Affiliations:
    1 Dipartimeto di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53-20125 Milano, Italy
    2 Departament de Química Física and Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona and Parc Cíentific de Barcelona, C∕Martí i Franquès 1, E-08028 Barcelona, Spain
    3 Dipartimeto di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53-20125 Milano, Italy
    4 Departament de Química Física and Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona and Parc Cíentific de Barcelona, C∕Martí i Franquès 1, E-08028 Barcelona, Spain
    5 Dipartimeto di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53-20125 Milano, Italy
    a) Author to whom correspondence should be addressed. Electronic mail: gianfranco.pacchioni@unimib.it
    J. Chem. Phys. 124, 174709 (2006); http://dx.doi.org/10.1063/1.2189852
/content/aip/journal/jcp/124/17/10.1063/1.2189852
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/17/10.1063/1.2189852

Figures

Image of FIG. 1.
FIG. 1.

Structure of a AuCO complex adsorbed on top of the MgO(100) surface (supercell calculations). Yellow atoms: oxygen; blue atoms: magnesium; gray atom: gold; red atom: carbon. Distances are in Å, and AuCO angle is in degrees.

Tables

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Table I.

Properties of gas-phase AuCO obtained with various computational methods. See text for a description of basis sets A, B, C, and D.

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Table II.

Properties of AuCO complex formed at the (100) surface of MgO obtained with various computational methods. See text for a description of basis sets A, B, and C. is referred to the bond indicated as “–”.

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Table III.

Spin population analysis in AuCO and . stands for the MgO oxygen atom.

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Table IV.

EPR properties of free AuCO and AuCO formed at the (100) surface of MgO. stands for the MgO oxygen atom [ cluster, ADF code].

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/content/aip/journal/jcp/124/17/10.1063/1.2189852
2006-05-05
2014-04-24
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Scitation: Vibrational and electron paramagnetic resonance properties of free and MgO supported AuCO complexes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/17/10.1063/1.2189852
10.1063/1.2189852
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