DFT study of crystalline nitrosyl compounds

被引：8

作者：

Delley, Bernard ^{[1
]}

机构：

[1] Paul Scherrer Inst, WHGA, CH-5232 Villigen, Switzerland

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2008年 / 223卷 / 4-5期

关键词：

density functional theory; nitrosyl compounds; metastable state; energy barrier;

D O I：

10.1524/zkri.2008.0032

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Nitrosyl linkage isomer compounds are investigated with density functional theory for realistic crystal structures. As compared to free anion models, significant differences are found for various properties. At the metastable state S1, a crystal environment contribution of 3040 cm(-1) to the red shift exists. The arrier against thermal decomposition of S1 in SNP is significantly lowered by 300 meV.

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收藏

页码：329 / 333

页数：5

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