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Title: Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms

Authors:
 [1];  [2];  [2]; ORCiD logo [1]
  1. Laboratoire SUBATECH (UMR 6457), Institut Mines-Télécom Atlantique, 44307 Nantes, France
  2. Geochemistry Department, Sandia National Laboratories, P.O Box 5800, MS 0754, Albuquerque, New Mexico 87185-0754, United States
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1369576
Alternate Identifier(s):
OSTI ID: 1367350
Report Number(s):
SAND-2017-6270J
Journal ID: ISSN 1932-7447
Grant/Contract Number:  
NA0003525; AC04-94AL85000
Resource Type:
Published Article
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Name: Journal of Physical Chemistry. C Journal Volume: 121 Journal Issue: 27; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Pouvreau, Maxime, Greathouse, Jeffery A., Cygan, Randall T., and Kalinichev, Andrey G. Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b05362.
Pouvreau, Maxime, Greathouse, Jeffery A., Cygan, Randall T., & Kalinichev, Andrey G. Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms. United States. doi:10.1021/acs.jpcc.7b05362.
Pouvreau, Maxime, Greathouse, Jeffery A., Cygan, Randall T., and Kalinichev, Andrey G. Wed . "Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms". United States. doi:10.1021/acs.jpcc.7b05362.
@article{osti_1369576,
title = {Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms},
author = {Pouvreau, Maxime and Greathouse, Jeffery A. and Cygan, Randall T. and Kalinichev, Andrey G.},
abstractNote = {},
doi = {10.1021/acs.jpcc.7b05362},
journal = {Journal of Physical Chemistry. C},
number = 27,
volume = 121,
place = {United States},
year = {2017},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1021/acs.jpcc.7b05362

Citation Metrics:
Cited by: 6 works
Citation information provided by
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