Structural and energetic analysis of MgxM1-x(OH)2 (M = Zn, Cu or Ca brucite-like compounds by DFT calculations

被引：29

作者：

Costa, Deyse G. ^{[1
]}

Rocha, Alexandre B. ^{[2
]}

Souza, Wladmir F. ^{[3
]}

Chiaro, Sandra Shirley X. ^{[3
]}

Leitao, Alexandre A. ^{[1
,4
]}

机构：

[1] Univ Fed Juiz de Fora, Dept Quim, BR-36036330 Juiz De Fora, MG, Brazil

[2] Univ Fed Rio de Janeiro, Inst Quim, Ilha Fdn, BR-21941909 Rio De Janeiro, Brazil

[3] PETROBRAS CENPES, Ilha Fdn, BR-21941915 Rio De Janeiro, Brazil

[4] Inst Nacl Metrol Normalizacao & Qualidade Ind, Div Mat Metrol, BR-25250020 Duque De Caxias, RJ, Brazil

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 29期

关键词：

D O I：

10.1021/jp8016453

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Brucite-like mixed hydroxides of the general formula MgxM1-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.

引用

页码：10681 / 10687

页数：7

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