Modeling flexibility in metal–organic frameworks: Comparison between Density-Functional Tight-Binding and Universal Force Field approaches for bonded interactions
作者： Giovanni Garberoglio , Simone Taioli
DOI: 10.1016/J.MICROMESO.2012.07.026
关键词: Chemical physics 、 Tight binding 、 Computational chemistry 、 Force field (chemistry) 、 Hydrogen 、 Chemistry 、 Metal-organic framework
摘要: Abstract In this work we use Density-Functional Tight-Binding (DFTB) to investigate dynamical processes dependent on the flexibility in metal–organic frameworks (MOFs). We show that one can perform DFTB simulations systems having unit cells of several hundreds atoms at a modest computational cost. This approach is validated by calculating barriers diffusion for small molecules (hydrogen, carbon dioxide, and methane) crossing windows connecting pores ZIF-7 ZIF-8, two prototypical materials have been subject many experimental theoretical investigations. Additionally, calculate vibrational densities states MOF-5 ZIF-8. These calculations are compared with using bonded non-bonded part Universal Force Field (UFF). The results UFF’s description interactions has quality comparable DFTB’s, an even smaller
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