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

Hermansson, Kersti, 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. (doi:10.1016/S0039-6028(98)00301-X) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:26099)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
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

100% investigated. A one-layer and a three-layer description of the

adsorbate-substrate distances and vibrational frequencies at all

molecule-surface interactions at the optimized surface-adsorbate

Li-s(+), we obtain a shift upwards of +9 cm(-1), only one wavenumber

the frequency shift of N-2 on Li-s(+) stems entirely from the

towards surface), the small upshift found is entirely due to the

hydrogen-bonded on top of F-s(-) are strongly downshifted in frequency.

(C) 1998 Elsevier Science B.V. All rights reserved.

Item Type: Article
DOI/Identification number: 10.1016/S0039-6028(98)00301-X
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: Divisions > Division of Natural Sciences > School of Physical Sciences
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:43 UTC
Last Modified: 16 Feb 2021 12:37 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/26099 (The current URI for this page, for reference purposes)
Alfredsson, Maria: https://orcid.org/0000-0002-2843-1641
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