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0344669003
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note
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The ultrasoft potentials distributed together with the CASTEP code from Accelry were used. For the different atoms, the number of electrons treated in the valence are C(4), O(6), Mg(8), Pd(10), Pt(10), Ag(11), and Au(11). The applied pseudopotentials were generated with the same approximation to the exchange and correlation functional (PBE) as was used in the calculation.
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85087240235
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note
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39 respectively.
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0000104154
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Illas, F.; Pacchioni, G.; Pelmenschikov, A.; Pettersson, L. G. M.; Dovesi, R.; Pisant, C.; Neyman, K. M.; Rösch, N. Chem. Phys. Lett. 1999, 306, 202.
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Dovesi, R.5
Pisant, C.6
Neyman, K.M.7
Rösch, N.8
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31
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0344669001
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note
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The lattice constants and cohesion for the bare metals were calculated to be 3.92 Å and 3.8 eV (Pd), 4.00 Å and 4.7 eV (Pt), 4.14 Å and 2.6 eV (Ag), and 4.18 Å and 3.1 eV (Au). The corresponding experimental data (American Institute of Physics Handbook; Gray, D. E., Ed.; McGraw-Hill: New York, 1972) are 3.89 Å and 3.9 eV (Pd), 3.92, Å and 5.8 eV (Pt), 4.08 Å and 2.8 eV (Ag), and 4.07 Å and 3.8 eV (Au). In the calculation of the bulk properties, 35 special k points were used.
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34
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0344237566
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note
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(CO-Pd(1)), 1.17 (CO-Pd(2)), 0.35 (CO-Ag(2)), and 0.41 (CO-Au(2)).
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35
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0345099799
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note
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The CO-metal bond strength for the present systems may be compared with 1.53 eV for atop adsorption on Pt(111), which has been calculated within the same computational scheme as the present.
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0141563465
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