Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance upgrade on Thursday 4th of May 2017 from 8.00am to 9.00am (BST).

During this time our websites will be offline temporarily. If you have any questions please use the feedback button on this page. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 14, 2012
Previous Article Next Article

Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties

Author affiliations

Abstract

The chemical bonding, electronic structure, and optical properties of the experimentally available metal–organic framework IRMOF-14 and its metal-substituted analogues M-IRMOF-14 (M = Zn, Cd, Be, Mg, Ca, Sr, Ba), which contain a pyrene-2,7-dicarboxylate linker group, have been systematically investigated using DFT calculations. The unit cell volume and atomic positions were optimized with the Perdew–Burke–Ernzerhof (PBE) functional and showed good agreement between experimental and theoretical equilibrium structural parameters for Zn-IRMOF-14. The calculated bulk moduli indicate that the whole M-IRMOF-14 series are soft materials. The estimated band gap from DOS calculations for the M-IRMOF-14 series is ca. 2.5 eV, essentially independent of the metal ion and indicative of nonmetallic character. The band gap value is distinctly different from those calculated previously for the M-IRMOF-1 (benzene-1,4-dicarboxylate linker; ca. 3.5 eV) and M-IRMOF-10 (biphenyl-4,4′-dicarboxylate linker; ca. 3.0 eV) series and this confirms that the identity of the linker is a key parameter to control band gaps in an isoreticular series of main-group MOFs. In view of potential uses of MOFs in organic semiconducting devices such as field-effect transistors, solar cells, and organic light-emitting devices, the linear optical properties of these materials were also investigated. Comparisons are made with the M-IRMOF-1 and M-IRMOF-10 series.

Graphical abstract: Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 22 Dec 2011, accepted on 03 Feb 2012 and first published on 01 Mar 2012


Article type: Paper
DOI: 10.1039/C2CP24091B
Citation: Phys. Chem. Chem. Phys., 2012,14, 4713-4723
  •   Request permissions

    Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties

    L. Yang, P. Ravindran, P. Vajeeston and M. Tilset, Phys. Chem. Chem. Phys., 2012, 14, 4713
    DOI: 10.1039/C2CP24091B

Search articles by author