Ab-initio prediction of materials properties with CRYSTAL:: MOF-5 as a case study

被引：171

作者：

Civalleri, Bartolomeo

Napoli, Francesco

Noel, Yves

Roetti, Carla

Dovesi, Roberto

机构：

[1] IFM, Dipartimento Chim, Turin, Italy

[2] NIS Ctr Excellence, Turin, Italy

[3] Univ Paris 06, Lab PMMP, F-75252 Paris 05, France

来源：

CRYSTENGCOMM | 2006年 / 8卷 / 05期

关键词：

D O I：

10.1039/b603150c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

MOF-5 is by far the most relevant member of the new class of metal - organic framework materials and has been adopted as a case study to show that reliable ab initio prediction of materials properties of complex systems can be obtained by means of a solid state computational tool like the CRYSTAL code. Structure, electronic properties and vibrational frequencies of MOF-5 computed at the B3LYP level of theory are reported and discussed. Animations representing MOF- 5 vibrations are available at the web site: www. crystal. unito. it/ vibs/ mof5.

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页码：364 / 371

页数：8

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