EPR properties of Au atoms adsorbed on various sites of the MgO(1 0 0) surface from relativistic DFT calculations |
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Authors: | Cristiana Di Valentin Gianfranco Pacchioni Thomas Risse |
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Institution: | a Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via R. Cozzi, 53, 20125 Milano, Italy b Fritz-Haber Institut der Max-Planck Gesellschaft, Department of Chemical Physics, Faradayweg 4-6, D-14195 Berlin, Germany |
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Abstract: | Using all electron fully relativistic DFT calculations we have computed the EPR properties of Au atoms bound to various sites of the MgO surface. Changes in g-tensor and hyperfine coupling constants provide a way to identify the gold adsorption site and to map the surface morphology by comparison of measured and calculated EPR spectra. We found a strong reduction of the isotropic hyperfine coupling constant, aiso(Au), for adsorbed gold compared to the free atom; this reduction, which is about 45% for terrace sites, is more pronounced when Au interacts with low-coordinated sites like steps, edges and corners where it is about 60%. The reduction of aiso(Au) is accompanied by a corresponding increase of the superhyperfine interaction with the surface oxygen sites, as measured by aiso(17O). Large anisotropies in the g-tensor are computed for all sites. |
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Keywords: | Au atom MgO Electron paramagnetic resonance DFT calculations Hyperfine coupling constants g-Tensor |
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