Database Design for Double-Linker Metal-Organic Frameworks

Abstract

Most metal-organic frameworks are composed ofa single organiclinker bridging between two different metal clusters. On the otherhand, "double-linker" MOFs, which can be formed by bridgingtwo different metal clusters with two organic ligands, are comparativelyrare. In this work, we devise an algorithm that can computationallygenerate these double-linker MOFs and use our strategy to build alarge database of hypothetical double-linker MOFs. These MOFs tendto have large pore volumes compared to other experimentally synthesizedMOFs and can serve to expand the set of potential MOFs for variousenergy and environmental-related applications.