Hermansson, K. and Alfredsson, M. (1998) N-2 and HF vibrations on LiF(001): the effect of surface coverage. SURFACE SCIENCE, 411 (1-2). pp. 23-34.
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Adsorption energies and stretching vibrational frequency shifts for N-2 and HF molecules adsorbed on a LiF(001) surface have been obtained from periodic Hartree-Fock calculations. Surface coverages between 6 and 100% investigated. A one-layer and a three-layer description of the LiF slab are found to yield virtually the same adsorption energies, adsorbate-substrate distances and vibrational frequencies at all coverages. The relative importance of the molecule-molecule and molecule-surface interactions at the optimized surface-adsorbate distance are presented. For an isolated N-2 molecule physisorbed on Li-s(+), we obtain a shift upwards of +9 cm(-1), only one wavenumber away from the published experimental value. For low surface coverages, the frequency shift of N-2 on Li-s(+) stems entirely from the surface-adsorbate interaction, whereas for HF physisorbed on Li-s(+) (F towards surface), the small upshift found is entirely due to the molecule-molecule interaction within the adlayer. HF molecules hydrogen-bonded on top of F-s(-) are strongly downshifted in frequency. (C) 1998 Elsevier Science B.V. All rights reserved.
|Uncontrolled keywords:||ab initio quantum chemical methods and calculations; hydrogen fluoride; lithium fluoride; low index single crystal surfaces; nitrogen; physical adsorption; vibrations of adsorbed molecules|
Q Science > QD Chemistry
|Divisions:||Faculties > Science Technology and Medical Studies > School of Physical Sciences|
|Depositing User:||Maria Alfredsson|
|Date Deposited:||04 Dec 2010 23:43|
|Last Modified:||04 Dec 2010 23:43|
|Resource URI:||http://kar.kent.ac.uk/id/eprint/26099 (The current URI for this page, for reference purposes)|
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