Structure and dynamics of nitrite sodalite. An ab initio study

被引：7

作者：

Fois, E

Gamba, A

Maric, D

机构：

[1] Univ Milan, Ist Sci Matemat Fis & Chim, Sede Como, I-22100 Como, Italy

[2] CSCS, CH-6928 Manno, Switzerland

来源：

NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA D-CONDENSED MATTER ATOMIC MOLECULAR AND CHEMICAL PHYSICS FLUIDS PLASMAS BIOPHYSICS | 1997年 / 19卷 / 11期

关键词：

D O I：

10.1007/BF03185363

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a first-principles study of nitrite sodalite, a synthetic zeolite. The NO2- anions are hosted in octahedral cavities typical of such crystals, and each anion is surrounded by four Na cations in a tetrahedral geometry. We found that NO2- is in a rotational state inside the zeolite's cages. This rotational state explains the orientational disorder experimentally detected in nitrite sodalite.

引用

页码：1679 / 1685

页数：7

共 13 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .1. THE EFFECT OF THE EXCHANGE-ONLY GRADIENT CORRECTION [J].