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

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

CIVALLERI, Bartolomeo;NAPOLI, Francesco;ROETTI, Carla;DOVESI, Roberto
2006-01-01

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: www.crystal.unito. it/vibs/mof5
2006
8
364
371
B. Civalleri; F. Napoli; Y. Noel; C. Roetti; R. Dovesi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/61958
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