Ab initio study of metal-organic framework-5 Zn{sub 4}O(1,4-benzenedicarboxylate){sub 3}: An assessment of mechanical and spectroscopic properties
- Departamento de Fisica de la Materia Condensada, Universidad Autonoma de Madrid, E-28049 (Spain)
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.
- OSTI ID:
- 20787952
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 73, Issue 9; Other Information: DOI: 10.1103/PhysRevB.73.094111; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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