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Periodic Hartree-Fock study of the adsorption of formic acid on ZnO(10(1)over-bar-0)
Uppsala universitet, Institutionen för kvantkemi.
2000 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 321, no 3-4, 302-308 p.Article in journal (Refereed) Published
Abstract [en]

Adsorption of formic acid (HCOOH) on ZnO(10 (1) over bar 0) surfaces has been investigated by means of quantum-chemical ab initio periodic Hartree-Fock calculations. One 'bridging' structure, characterized by a formate anion symmetrically bonded via its t

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2000. Vol. 321, no 3-4, 302-308 p.
Keyword [en]
ABINITIO HARTREE-FOCK; CRYSTAL ZNO SURFACES; AB-INITIO; ZNO(10(1)OVER-BAR0) SURFACE; ELECTRONIC-STRUCTURE; OXIDE SURFACES; CO; CHEMISORPTION; ENERGY; PSEUDOPOTENTIALS
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Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-115182OAI: oai:DiVA.org:liu-115182DiVA: diva2:794184
Note

Addresses: Ojamae L, Univ Stockholm, Arrhenius Lab, S-10691 Stockholm, Sweden. Univ Stockholm, Arrhenius Lab, S-10691 Stockholm, Sweden. Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden. Univ Coll Gavle, S-80176 Gavle, Sweden.

Available from: 2008-10-17 Created: 2015-03-10 Last updated: 2017-12-04

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