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Title: Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles

Abstract

Geometrical and vibrational characterization of magnesium hydroxide was performed using density functional theory.

Authors:
 [1];  [2]; ORCiD logo [3]; ORCiD logo [4];  [5];  [5];  [5]; ORCiD logo [4]
  1. Centro de Investigación y Estudios Avanzados del IPN; Querétaro; Mexico
  2. Physique Théorique des Matériaux; Université de Liège; B-4000 Sart-Tilman; Belgium; Department of Physics
  3. CONACYT – División de Materiales Avanzados; IPICYT; Camino a la presa San José 2055; S.L.P. 78216; Mexico
  4. Facultad de Ingeniería; Benemérita Universidad Autónoma de Puebla; Apdo. Postal J-39; Puebla; Pue. 72570
  5. CNRS; Laboratoire de Gélogie de Lyon UMR CNRS 5276; Ecole Normale Supérieure de Lyon; Site Monod; 69364 Lyon Cedex 07
Publication Date:
Research Org.:
West Virginia Univ., Morgantown, WV (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1594015
Alternate Identifier(s):
OSTI ID: 1455083
Grant/Contract Number:  
SC0016176; DOE DE-SC0016176
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 20; Journal Issue: 26; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; EQUATION-OF-STATE; ABINIT SOFTWARE PACKAGE; AUGMENTED-WAVE METHOD; INITIO TOTAL-ENERGY; HIGH-PRESSURE PHASE; MAGNESIUM-HYDROXIDE; NEUTRON-DIFFRACTION; THERMAL-EXPANSION; HARTREE-FOCK; BRUCITE

Citation Formats

Treviño, P., Garcia-Castro, A. C., López-Moreno, S., Bautista-Hernández, A., Bobocioiu, E., Reynard, B., Caracas, R., and Romero, A. H. Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles. United States: N. p., 2018. Web. doi:10.1039/c8cp02490a.
Treviño, P., Garcia-Castro, A. C., López-Moreno, S., Bautista-Hernández, A., Bobocioiu, E., Reynard, B., Caracas, R., & Romero, A. H. Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles. United States. doi:10.1039/c8cp02490a.
Treviño, P., Garcia-Castro, A. C., López-Moreno, S., Bautista-Hernández, A., Bobocioiu, E., Reynard, B., Caracas, R., and Romero, A. H. Tue . "Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles". United States. doi:10.1039/c8cp02490a. https://www.osti.gov/servlets/purl/1594015.
@article{osti_1594015,
title = {Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles},
author = {Treviño, P. and Garcia-Castro, A. C. and López-Moreno, S. and Bautista-Hernández, A. and Bobocioiu, E. and Reynard, B. and Caracas, R. and Romero, A. H.},
abstractNote = {Geometrical and vibrational characterization of magnesium hydroxide was performed using density functional theory.},
doi = {10.1039/c8cp02490a},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 26,
volume = 20,
place = {United States},
year = {2018},
month = {6}
}

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