Please use this identifier to cite or link to this item: 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

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

21
checked on Aug 14, 2018

WEB OF SCIENCETM
Citations

21
checked on Jul 25, 2018

Page view(s)

38
checked on Aug 17, 2018

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.