A new structural model for disorder in vaterite from first-principles calculations

被引：72

作者：

Demichelis, Raffaella ^{[1
]}

Raiteri, Paolo ^{[1
]}

Gale, Julian D. ^{[1
]}

Dovesi, Roberto ^{[2
,3
]}

机构：

[1] Curtin Univ, Nanochem Res Inst, Dept Chem, Perth, WA 6845, Australia

[2] Univ Turin, Dipartimento Chim IFM, I-10125 Turin, Italy

[3] Ctr Excellence, NIS, I-10125 Turin, Italy

来源：

CRYSTENGCOMM | 2012年 / 14卷 / 01期

基金：

澳大利亚研究理事会;

关键词：

AB-INITIO; RAMAN-SPECTROSCOPY; CALCIUM-CARBONATE; TRANSFORMATION; CRYSTAL; SPECTRA;

D O I：

10.1039/c1ce05976a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Both of the previously proposed Pbnm and P6522 ordered structures for vaterite are found to be unstable transition states using first-principles methods. Five stable structures are located, the lowest energy one being of P3(2)21 symmetry. Since interconversion between these structures requires only thermal energy, this provides an additional source of disorder within the vaterite structure.

引用

页码：44 / 47

页数：4

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