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Titolo:
Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models
Autore:
Wright, K; Hillier, IH; Vincent, MA; Kresse, G;
Indirizzi:
Univ Manchester, Dept Earth Sci, Manchester M13 9PL, Lancs, England Univ Manchester Manchester Lancs England M13 9PL M13 9PL, Lancs, England Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England Univ Manchester Manchester Lancs England M13 9PL M13 9PL, Lancs, England Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria Univ Vienna Vienna Austria A-1090 Inst Mat Phys, A-1090 Vienna, Austria
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 15, volume: 111, anno: 1999,
pagine: 6942 - 6946
SICI:
0021-9606(19991015)111:15<6942:DOWOTS>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-ORBITAL METHODS; PLANE-WAVE BASIS; TOTAL-ENERGY CALCULATIONS; GAUSSIAN-TYPE BASIS; VALENCE BASIS-SETS; ELECTRONIC-STRUCTURE; ORGANIC-MOLECULES; STM IMAGES; ELEMENTS; METALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
34
Recensione:
Indirizzi per estratti:
Indirizzo: Wright, K Univ Manchester, Dept Earth Sci, Oxford Rd, Manchester M13 9PL, Lancs, England Univ Manchester Oxford Rd Manchester Lancs England M13 9PL gland
Citazione:
K. Wright et al., "Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models", J CHEM PHYS, 111(15), 1999, pp. 6942-6946

Abstract

The adsorption and dissociation of molecular water on the defective (001) surface of galena (PbS) have been investigated using both periodic and embedded cluster electronic structure methods. The results show that in the periodic calculations, the energies are particularly sensitive to the thickness of the simulated slab. The predicted activation and reaction energies from the different approaches are in good agreement given the different levelsof theory used, and show that water will easily dissociate at a surface step site, with the product structure being the more stable in such an environment. (C) 1999 American Institute of Physics. [S0021-9606(99)70439-3].

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 06:48:04