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N-2 and HF vibrations on LiF(001): the effect of surface coverage
Uppsala University.
Uppsala University.
1998 (English)In: SURFACE SCIENCE, ISSN 0039-6028, Vol. 411, no 1-2, 23-34 p.Article in journal (Other scientific) Published
Abstract [en]

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-

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 1998. Vol. 411, no 1-2, 23-34 p.
Keyword [en]
ab initio quantum chemical methods and calculations; hydrogen fluoride; lithium fluoride; low index single crystal surfaces; nitrogen; physical adsorption; vibrations of adsorbed molecules; CO ADSORPTION THEOREON; PERIODIC HARTREE-FOCK; INFRARED-SPECTROSC
URN: urn:nbn:se:uu:diva-84681OAI: oai:DiVA.org:uu-84681DiVA: diva2:112589
Addresses: Hermansson K, Univ Uppsala, Angstrom Lab, Box 538, S-75121 Uppsala, Sweden. Univ Uppsala, Angstrom Lab, S-75121 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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