Computational study of the adsorption energetics and vibrational wavenumbers of NH3 adsorbed on the Ni(111) surface

Theo Kurten, Malłgorzata Biczysko, Timo Rajamäki, Kari Laasonen, Lauri Halonen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

20 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)8954-8960
Number of pages7
JournalJournal of Physical Chemistry B
Volume109
Issue number18
DOIs
Publication statusPublished - 12 May 2005
MoE publication typeA1 Journal article-refereed

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