Ab initio study of metal-organic framework-5 Zn{sub 4}O(1,4-benzenedicarboxylate){sub 3}: An assessment of mechanical and spectroscopic properties
Ab initio study of metal-organic framework-5 Zn{sub 4}O(1,4-benzenedicarboxylate){sub 3}: An assessment of mechanical and spectroscopic properties
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DOI：
10.1103/physrevb.73.094111
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发表时间：
2006-03
影响因子：
3.7
通讯作者：
M. Mattesini;J. Soler;F. Yndurain
中科院分区：
文献类型：
--
作者：
M. Mattesini;J. Soler;F. Yndurain
采用从头算密度泛函理论研究了Zn{sub 4}O（1,4-苯二羧酸盐）{sub 3}的多孔金属有机骨架-5 （MOF-5）的电子结构。利用众所周知的局部密度近似优化了单元胞体积和原子位置，使得实验和理论平衡结构参数之间的一致性很好。然后在非热极限下计算单晶弹性常数（C{sub 11}， C{sub 12}和C{sub 44}），以便估计技术和工程应用的基本数字。我们的计算表明MOF-5表现为一种柔软和延展性的材料，其杨氏模量为橡树木的数量级。对氧和碳的K - XANES光谱也进行了特别的研究。讨论了它们的形状和能量峰位置的差异与键的拓扑结构和不同的计算方法的关系。
The electronic structure of porous metal-organic framework-5 (MOF-5) of composition Zn{sub 4}O(1,4-benzenedicarboxylate){sub 3} was investigated with an ab initio density-functional-theory method. The unit cell volume and atomic positions were optimized with the well-known local-density approximation leading to a good agreement between the experimental and theoretical equilibrium structural parameters. Single crystal elastic constants (C{sub 11}, C{sub 12}, and C{sub 44}) were then computed at the athermal limit in order to estimate fundamental figures for technological and engineering applications. Our calculations suggest that MOF-5 behaves as a soft and ductile material with a Young's modulus of the order of Oak wood. Particular attention was also focused on the study of oxygen, and carbon K XANES spectra. The differences in their shapes and energy peak positions were discussed in relation to the bonding topology and to the different calculational methods used.