Atomic structure and lattice dynamics of Ni and Mg hydroxides

被引：81
作者：
Kazimirov, V. Yu. [1 ]
Smirnov, M. B. [2 ]
Bourgeois, L. [3 ]
Guerlou-Demourgues, L. [4 ,5 ]
Servant, L. [3 ]
Balagurov, A. M. [1 ]
Natkaniec, I. [1 ]
Khasanova, N. R. [6 ]
Antipov, E. V. [6 ]
机构：
[1] Joint Inst Nucl Res, Dubna 141980, Russia
[2] St Petersburg State Univ, Dept Phys, St Petersburg 194508, Russia
[3] CNRS, Inst Mol Sci, UMR 5255, F-33405 Talence, France
[4] CNRS, ICMCB, F-33608 Pessac, France
[5] Univ Bordeaux, ICMCB, ENSCPB, F-33608 Pessac, France
[6] Moscow MV Lomonosov State Univ, Moscow 119991, Russia
来源：
SOLID STATE IONICS | 2010年 / 181卷 / 39-40期
关键词：
Nickel hydroxides; Current batteries; Atomic structure; Lattice dynamics; INELASTIC NEUTRON-SCATTERING; NICKEL-HYDROXIDE; AB-INITIO; X-RAY; DIFFRACTION; BRUCITE; STABILITY; MG(OH)(2); M(OH)(2); BEHAVIOR;
D O I：
10.1016/j.ssi.2010.10.002
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：
Lattice dynamics of nickel hydroxide, beta-Ni(OH)(2), electrode material for current batteries, has been investigated by incoherent inelastic neutron scattering. Results are discussed through comparison with the isostructural and well studied model compound, Mg(OH)(2). The zone-center phonon spectra calculated in the frame of the density functional theory showed the important role of the spin-spin interactions in nickel hydroxide. Analysis of the calculated force constant matrix provided some insight into peculiarities of interatomic interactions in these layered compounds. A similar theoretical approach is applied to the investigation of the atomic structure and lattice dynamics of the beta-NiOOH phase. (C) 2010 Elsevier B.V. All rights reserved.
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页码：1764 / 1770
页数：7
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