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Vibrational lifetimes of cyanide and carbon monoxide on noble and transition metal surfaces
12.F. M. Hoffmann, Surf. Sci. Rep. 3, 77 (1983).
16.R. R. Cavanagh, T. A. Germer, and J. C. Stephenson, Vib. Spectrosc. 9, 77 (1995).
26.E. H. G. Backus, M. Forsblom, M. Persson, and M. Bonn, J. Phys. Chem. C. 111, 6149 (2007).
32.The plane waves were truncated at a kinetic energy of and the surface Brillouin zone was sampled using a -centered Monkhorst-Pack wave-vector mesh. A second-order Methfessel-Paxton smearing (Ref. 51) with a width of , was used.
34.The supercell consisted of a six layer slab of (111) atomic planes, each containing four metal atoms and a vacuum region corresponding to seven atomic layers. The unrelaxed slab was constructed using the calculated equilibrium lattice parameter (Ref. 41). CN and CO admolecules were positioned at a single side of the slab in a surface structure.
35.The structural optimizations resulted in upright CN and CO molecules, with binding distances and C-metal distances in good agreement with earlier calculations for CO (Ref. 41) and CN (Refs. 25, 52, and 53).
37.The functions were broadened by Gaussian functions with a width .
38.The CN molecules with a surface coverage of 0.25 are weakly interacting. We performed a calculation for CN adsorbed at atop sites on Cu(111) with a coverage of 0.0625 ML, which gave very similar results in chemisorption parameters and vibrational energies compared to the calculation with a coverage of 0.25 ML. CO adsorbate-adsorbate interactions have been found to be weak at coverages lower than about 0.33 ML (Ref. 41).
39.We carried out calculations of the CN Ag(111) system using and wave-vector meshes for the integration of the surface Brillouin zone. Compared to the calculation using a wave-vector mesh, we obtained nearly identical results for the C–N binding distance, molecule-metal distance, and the vibrational energy of the internal stretch mode for the CN molecule. We observed variations in of only a few percent between the calculations.
40.The damping rates depends relatively weakly on the choice of . The variation in when using values of between 0.1 and was less than about 10%.
42.P. J. Feibelman, B. Hammer, J. K. Nørskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic, J. Phys. Chem. B 105, 4018 (2001).
43.M. J. Harrison, D. P. Woodruff, and J. Robinson, Surf. Sci. 600, 340 (2006).
47.F. Abild-Pedersen and M. P. Andersson, Surf. Sci. 601, 1747 (2007).
48.The valence molecular orbitals of the isolated CN molecule were calculated using spin-restricted DFT calculations.
57.C. J. Hirschmugl, G. P. Williams, F. M. Hoffmann, and Y. J. Chabal, J. Electron Spectrosc. Relat. Phenom. 54–55, 109 (1990).
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