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Computational Study of the Adsorption Energetics and Vibrational Wavenumbers of NH3 Adsorbed on the Ni(111) Surface
Autorzy
Rok wydania
2005
Czasopismo
Journal of Physical Chemistry B
Numer woluminu
109
Strony
8954-8960
DOI
10.1021/jp044326w
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The structure and stabilities of NH3 adsorbed on different sites of a Ni(111) surface are compared based on density functional, plane-waves calculations within a periodic framework. The surface has been modeled by 4- and 5-layer slabs with 2 × 2 and 3 × 3 unit cells. Calculated results are in good agreement with available experimental data, confirming the atop adsorption site to be the most favorable, with no preferred azimuthal orientation for the H atoms. For NH3 adsorbed at the atop site, the one-dimensional potential energy profiles along the N−H and N−Ni bonds and the coupling between adjacent N−H bond oscillators have been calculated and fitted to an analytical expression using an accurate anharmonic potential model. Variational calculations have been performed to obtain frequencies for the N−H and N−Ni stretching vibrations and N−H stretching line widths. The model for calculating line widths has also been tested with CO adsorbed at the hcp hollow of the Ni(111) surface.
Słowa kluczowe
Adsorption, Ammonia, Oscillation, Potential energy, Quantum mechanics
Adres publiczny
http://dx.doi.org/10.1021/jp044326w
Strona internetowa wydawcy
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