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-Reference-Cited by-同舟云学术

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

Published:2017-06-28 Issue:27 Volume:121 Page:14757-14771
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Pouvreau Maxime¹,Greathouse Jeffery A.²,Cygan Randall T.²,Kalinichev Andrey G.¹^ORCID

Affiliation:

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

Funder

National Nuclear Security Administration

Industrial chair ?Storage and Disposal of Radioactive Waste? at the Institut Mines-T?l?com Atlantique, funded by ANDRA, Areva, and EDF

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.7b05362

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5. Molecular models and simulations of layered materials

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