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Title: Ab initio study of metal-organic framework-5 Zn{sub 4}O(1,4-benzenedicarboxylate){sub 3}: An assessment of mechanical and spectroscopic properties

Abstract

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.

Authors:
; ;  [1]
  1. Departamento de Fisica de la Materia Condensada, Universidad Autonoma de Madrid, E-28049 (Spain)
Publication Date:
OSTI Identifier:
20787952
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 73; Journal Issue: 9; Other Information: DOI: 10.1103/PhysRevB.73.094111; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION SPECTROSCOPY; APPROXIMATIONS; CARBON; DENSITY FUNCTIONAL METHOD; DUCTILITY; ELECTRONIC STRUCTURE; MONOCRYSTALS; ORGANOMETALLIC COMPOUNDS; OXYGEN; POROUS MATERIALS; X-RAY SPECTROSCOPY; YOUNG MODULUS; ZINC COMPOUNDS

Citation Formats

Mattesini, M., Soler, J. M., and Yndurain, F. Ab initio study of metal-organic framework-5 Zn{sub 4}O(1,4-benzenedicarboxylate){sub 3}: An assessment of mechanical and spectroscopic properties. United States: N. p., 2006. Web. doi:10.1103/PHYSREVB.73.0.
Mattesini, M., Soler, J. M., & Yndurain, F. Ab initio study of metal-organic framework-5 Zn{sub 4}O(1,4-benzenedicarboxylate){sub 3}: An assessment of mechanical and spectroscopic properties. United States. doi:10.1103/PHYSREVB.73.0.
Mattesini, M., Soler, J. M., and Yndurain, F. Wed . "Ab initio study of metal-organic framework-5 Zn{sub 4}O(1,4-benzenedicarboxylate){sub 3}: An assessment of mechanical and spectroscopic properties". United States. doi:10.1103/PHYSREVB.73.0.
@article{osti_20787952,
title = {Ab initio study of metal-organic framework-5 Zn{sub 4}O(1,4-benzenedicarboxylate){sub 3}: An assessment of mechanical and spectroscopic properties},
author = {Mattesini, M. and Soler, J. M. and Yndurain, F.},
abstractNote = {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.},
doi = {10.1103/PHYSREVB.73.0},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 9,
volume = 73,
place = {United States},
year = {Wed Mar 01 00:00:00 EST 2006},
month = {Wed Mar 01 00:00:00 EST 2006}
}