Ab-initio prediction of materials properties with CRYSTAL:: MOF-5 as a case study
Ab-initio prediction of materials properties with CRYSTAL:: MOF-5 as a case study
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DOI：
10.1039/b603150c
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发表时间：
2006-01-01
期刊：
影响因子：
3.1
通讯作者：
Dovesi, Roberto
中科院分区：
文献类型：
--
作者：
Civalleri, Bartolomeo;Napoli, Francesco;Dovesi, Roberto
MOF-5是迄今为止新型金属-有机骨架材料中最相关的成员，并已被作为一个案例研究表明，通过像Crystal代码这样的固态计算工具，可以获得可靠的复杂体系材料性质的从头算预测。报道并讨论了在B3LYP水平上计算的MOF-5分子筛的结构、电子性质和振动频率。代表MOF-5振动的动画可在以下网站上获得：www。克里斯托。Unito。IT/VIB/mof5.
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.