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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收藏
页码：364 / 371
页数：8
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