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Indexed by:期刊论文

Date of Publication:2015-05-07

Journal:Journal of Physical Chemistry Letters

Included Journals:EI、Scopus

Volume:6

Issue:9

Page Number:1586-1591

ISSN No.:19487185

Abstract:The development of metal organic frameworks (MOFs) with high porosity, large surface area, and good electrical properties would offer opportunities for producing functionalized porous materials suitable for energy storage, conversion, and utilization. Realizing these applications remains challenging because of the limited numbers of electrically conductive porous MOFs that are known. We apply density functional theory (DFT) to assess a large number of potentially electrically conductive MOFs generated by infiltrating known materials with conjugated and redox-active 7,7,8,8-tetracyanquinododimethane (TCNQ) molecules. DFT results demonstrate that TCNQ coordinating with dimeric Cu paddlewheels can create molecular chains in a variety of MOFs. Several of these materials feature the formation of multiple dimensional conducting chains, making the materials promising for electrical conductivity. ? 2015 American Chemical Society.