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Title: Concerning the structure of hydrogen molybdenum bronze phase III. A combined theoretical-experimental study
Authors: Braïda, B.
Adams, S. 
Canadell, E.
Issue Date: 29-Nov-2005
Citation: Braïda, B., Adams, S., Canadell, E. (2005-11-29). Concerning the structure of hydrogen molybdenum bronze phase III. A combined theoretical-experimental study. Chemistry of Materials 17 (24) : 5957-5969. ScholarBank@NUS Repository.
Abstract: The structure of hydrogen molybdenum bronze phase III, H xMoO3 (x ≈ 5/3) has been studied on the basis of a combined experimental - theoretical approach. Our study of the average structure allows us to qualify previous contradictory results concerning the octahedral distortions and show no sign of hydrogen occupation of the intralayer sites. A first-principles theoretical study of this average structure leads to a clear understanding of the nature of the band structure as well as the importance and requirements for metal-metal bonding. The nature of the calculated Fermi surface suggests that a 3b × 2c superstructure may be a better description for phase III, which would be compatible with powder X-ray diffraction (XRD) results. Since the information available from powder XRD data does not allow a direct determination of the superstructure, the problem has been approached by means of first-principles geometry optimizations and molecular dynamics studies. The main structural features of this superstructure (distribution of Mo-Mo bonds, main distortions of the Mo-O network and hydrogen distribution) are described. © 2005 American Chemical Society.
Source Title: Chemistry of Materials
ISSN: 08974756
DOI: 10.1021/cm050940o
Appears in Collections:Staff Publications

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