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https://doi.org/10.1021/cm050940o
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. https://doi.org/10.1021/cm050940o | 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 | URI: | http://scholarbank.nus.edu.sg/handle/10635/86229 | ISSN: | 08974756 | DOI: | 10.1021/cm050940o |
Appears in Collections: | Staff Publications |
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