| 초록 |
Computational screening of metal-organic framework (MOF) databases has been studied recently to evaluate MOF performance efficiently. But there are still some structures that are not included in in-silico MOF database due to topological complexity. To solve this problem on some levels, in this research, we introduced the concept of “double linked MOFs” and constructed the database for them. Double linked MOFs are MOFs with double linkage between nodes, which means two organic ligands connect two metal clusters. They can be generated through modification and refinement of general topologies which are single linked topologies. After that, appropriate geometry optimization process is necessary to avoid overlapping of ligands and get minimum-energy structures in the database. Furthermore, we calculated mechanical properties of structures from our new database and compared with structures from existing databases using molecular dynamics (MD) simulation. |
