Structural and Energetic Analysis of Mg x M1−x (OH)2 (M = Zn, Cu or Ca) Brucite-Like Compounds by DFT Calculations

• Published in: Journal of physical chemistry. C Vol. 112; no. 29; pp. 10681 - 10687
• Main Authors: Costa, Deyse G, Rocha, Alexandre B, Souza, Wladmir F, Chiaro, Sandra Shirley X, Leitão, Alexandre A
• Format: Journal Article
• Language: English
• Published: American Chemical Society 24.07.2008
• Subjects: C: Nanops and Nanostructures
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp8016453

Brucite-like mixed hydroxides of the general formula Mg x M1−x (OH)2 for M = Zn, Cu or Ca were studied by density functional theory within pseudopotential approximation, plane waves basis set, and periodic boundary conditions. Geometrical parameters and energy analysis were done for different compositions (different values of x in the previous formula). It is shown that substitution of magnesium by zinc and copper leads to stable species in several proportions, whereas a mixed hydroxide containing Mg2+ and Ca2+ is predicted not to be formed, at least in the range of molar ratio we have studied here; that is, 1/4−3/4. The species formed by copper substitution are paramagnetic and present Jahn−Teller distortion in the unit cell.