Negative thermal expansion in cuprite-type compounds: A combined synchrotron XRPD, EXAFS, and computational study of Cu2O and Ag2O (Articolo in rivista)

Type
Label
  • Negative thermal expansion in cuprite-type compounds: A combined synchrotron XRPD, EXAFS, and computational study of Cu2O and Ag2O (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • G. Artioli, M. Dapiaggi, P. Fornasini, A. Sanson, F. Rocca, M. Merli (2006)
    Negative thermal expansion in cuprite-type compounds: A combined synchrotron XRPD, EXAFS, and computational study of Cu2O and Ag2O
    in Journal of physics and chemistry of solids
    (literal)
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  • G. Artioli, M. Dapiaggi, P. Fornasini, A. Sanson, F. Rocca, M. Merli (literal)
Pagina inizio
  • 1918 (literal)
Pagina fine
  • 1922 (literal)
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  • 67 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ. Milano, Dipartimento Sci. Terra, I-20133 Milan, Italy; INFM, I-38050 Trento, Italy; Univ. Trento, Dipartimento Fisica, I-38050 Trento, Italy; CNR, IFN, Ist. Foton. & Nanotecnol., Sez CeFSA Trento, I-38050 Trento, Italy; Univ. Palermo, Dipartimento Chim. & Fis. Terra & Appl. Georisorse &, I-90123 Palermo, Italy (literal)
Titolo
  • Negative thermal expansion in cuprite-type compounds: A combined synchrotron XRPD, EXAFS, and computational study of Cu2O and Ag2O (literal)
Abstract
  • Cuprite-type oxides (Cu2O and Ag2O) are framework structures composed by two interpenetrated networks of metal-sharing M4O tetrahedra (M = Cu, Ag). Both compounds exhibit a peculiar negative thermal expansion (NTE) behaviour over an extended temperature range (9 240 K for Cu2O, 30-470 K for Ag2O). High-accuracy synchrotron powder diffraction and EXAFS measurements were performed from 10 K up to the decomposition temperature to understand the nature of the NTE effects. The critical comparison of the diffraction and absorption results concerning the temperature dependence of the interatomic distances and of the atomic vibrational parameters proves to be fundamental in defining the local dynamics of the atoms in the structure. Both techniques measure a strong transverse motion of the metal atoms perpendicularly to the O-M-O linear bonds. Furthermore, the analysis of the next-near-neighbors shell in the EXAFS data indicates a different temperature behaviour of the M-M interaction between metal atoms related to the same framework and with respect to metal atoms located on distinct interpenetrated frameworks. The presence of M-M bonds is supported by first-principles calculation of the charge density distribution in Cu2O and Ag2O. (c) 2006 Elsevier Ltd. All rights reserved. (literal)
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