Rigid intertetrahedron angular interaction of nonmolecular carbon dioxide solids

被引：48

作者：

Dong, JJ ^{[1
]}

Tomfohr, JK

Sankey, OF

机构：

[1] Arizona State Univ, Dept Phys & Astron, Tempe, AZ 85287 USA

[2] Arizona State Univ, Mat Res Ctr, Tempe, AZ 85287 USA

来源：

PHYSICAL REVIEW B | 2000年 / 61卷 / 09期

关键词：

D O I：

10.1103/PhysRevB.61.5967

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have theoretically investigated several polymeric (nonmolecular) CO2 solids analogous to various phases of SiO2. Our calculations reveal that CO2 differs dramatically from SiO2 because of its rigid intertetrahedron angular interaction. Because of this, we find that a beta-cristobalitelike phase is energetically the favored polymeric CO2 phase rather than quartz, which is preferred in SiO2. The calculated Raman spectrum of beta-cristobalite CO2 shows a dominant A, peak at about 780 cm(-1) at 40 GPa which shifts down to about 640 cm(-1) at 1 GPa. This is consistent with the recent high-pressure experiments of Iota et al.

引用

页码：5967 / 5971

页数：5

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