Quantum-Mechanical Modeling of the Elastic Properties of Aluminum-Based Metal-Organic Frameworks

Resumo

The elastic properties of some aluminum-based metal-organic framework compounds with rod atomic packings were studied. The tensors of elastic constants were calculated by the ab initio quantum-mechanical methods. The dependences of elasticity moduli on the direction were studied. They were correlated with the configurations of organic linkers and metal centers. The dependence of elastic properties on the nature of the functional group in the isoreticular series CAU-10-X was studied.