Issue 5, 2006

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

Abstract

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: http://www.crystal.unito.it/vibs/mof5

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

Supplementary files

Article information

Article type
Highlight
Submitted
01 Mar 2006
Accepted
21 Apr 2006
First published
27 Apr 2006

CrystEngComm, 2006,8, 364-371

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

B. Civalleri, F. Napoli, Y. Noël, C. Roetti and R. Dovesi, CrystEngComm, 2006, 8, 364 DOI: 10.1039/B603150C

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