Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni

• DOI: 10.1039/c4ce01564a
• Publication Date: 2014-08-28T15:04:06Z
• Authors: Jin-Chong Tan; Bartolomeo Civalleri; Alessandro Erba; Elisa Albanese
• Keywords: Zeolitic imidazolate framework; Auxetics; Imidazolate; Quantum chemical; Poisson's ratio

We use density functional theory to reveal the detailed elastic properties of two topical ZIF materials comprising same chemical composition but different crystalline structures. ZIF-4 was found exhibit a negative Poisson's ratio, representing first ‘auxetic-ZIF’ be identified.