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Dielectric Properties of Selected Metal–Organic Frameworks
- Source :
- The Journal of Physical Chemistry - Part C; June 2014, Vol. 118 Issue: 22 p11799-11805, 7p
- Publication Year :
- 2014
-
Abstract
- The electronic structure of a class of [Zn4O(CO2)6] based metal–organic frameworks (MOFs) is theoretically analyzed by means of density functional perturbation theory. The calculated static dielectric constants vary in a range between 1.33 and 1.54, characterizing the structures as ultralow-kdielectric materials and confirming earlier estimates qualitatively. We also present the results of first-principle calculations of the real and imaginary parts of the dielectric function and give the frequency-dependent dielectric constant up to the near-ultraviolet, which is important for high frequency semiconductor and optical applications of MOFs. The dielectric and electronic properties are governed by the linker molecules, so that the band gap and the dielectric constant can be engineered.
Details
- Language :
- English
- ISSN :
- 19327447 and 19327455
- Volume :
- 118
- Issue :
- 22
- Database :
- Supplemental Index
- Journal :
- The Journal of Physical Chemistry - Part C
- Publication Type :
- Periodical
- Accession number :
- ejs32895897
- Full Text :
- https://doi.org/10.1021/jp5029646