Tailoring of the electronic property of Zn-BTC metal-organic framework ligand functionalization: an investigation.

Metal-organic frameworks (MOFs) are porous materials of recent interest due to their promising properties for technological applications. In this paper, the structure-property relationships of pristine and functionalized Zn-BTC (Zn(BTC)) MOFs are investigated. The results based on density functional theory (DFT) find that MOFs with coordinatively saturated secondary building units (SBU) are metallic, and MOFs with coordinatively unsaturated SBU are semi-conducting.