Investigation of the terahertz vibrational modes of ZIF-8 and ZIF-90 with terahertz time-domain spectroscopy

Abstract

We present experimental and computational evidence that gate-opening modes for zeolitic imidazole frameworks can be observed at terahertz frequencies. Our work highlights the critical importance to correctly optimise the crystal structure prior to computational lattice dynamics analysis. The results support the hypothesis that the low energy vibrational modes do indeed play a significant role in host-guest interactions for ZIFs, such as gas loading.