Atomistic evaluation of the interaction between Lin (n = 1 – 15) cluster and zeolitic imidazolate framework (ZIF-8) through first-principle calculations

The nature of lithium cluster interaction with the zeolitic imidazolate framework-8 (ZIF-8) has been investigated by means of periodic density functional theory. The study was conducted by using Lin cluster with n = 1 to 15 as the guest molecules to predict the interaction energy as well as the stability of ZIF-8 structure in term of the deformation energy. The study indicates that the interaction energy is generally preferable with the lowest interaction energy is found to be −0.35 eV per Li atom. However, as the size of the Lin cluster increases, the deformation energy also rises, suggesting a relative decrease in the stability of the ZIF-8 structure. Additionally, the presence of Lin clusters affects the electronic properties, particularly the bandgap energy. This is evident from the density of states (DOS) analysis, where the Lin clusters shift the DOS profile and increase the electronic state density around the Fermi energy level, resulting in a lower bandgap energy. The interaction mode between Lin clusters and ZIF-8 was further examined using the independent gradient model based on Hirshfeld partitioning, revealing that van der Waals interactions predominantly govern the host–guest interactions.