N-2 and HF vibrations on LiF(001): the effect of surface coverage

Hermansson, Kersti and Alfredsson, Maria (1998) N-2 and HF vibrations on LiF(001): the effect of surface coverage. Surface Science, 411 (1-2). pp. 23-34. ISSN 0039-6028. (The full text of this publication is not available from this repository)

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Official URL
http://dx.doi.org/10.1016/S0039-6028(98)00301-X

Abstract

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.

Item Type: Article
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
Subjects: Q Science
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: 25 Apr 2014 14:03
Resource URI: http://kar.kent.ac.uk/id/eprint/26099 (The current URI for this page, for reference purposes)
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