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

Geometrical and vibrational characterization of magnesium hydroxide was performed using density functional theory. Four possible crystal symmetries were explored: P3[combining macron] (No. 147, point group -3), C2/m (No. 12, point group 2), P3m1 (No. 156, point group 3m) and P3[combining macron]m1 (...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2018, Vol.20 (26), p.17799-17808
Hauptverfasser:	Treviño, P, Garcia-Castro, A C, López-Moreno, S, Bautista-Hernández, A, Bobocioiu, E, Reynard, B, Caracas, R, Romero, A H
Format:	Artikel
Sprache:	eng
Schlagworte:	Anharmonicity Chemical Sciences Crystal structure Density functional theory First principles Ground-based observation Magnesium hydroxide Material chemistry Phases Symmetry Thermal stability
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!