Prediction of an Al4C4 superatom organic framework (SOF) material based on the superatom network model

Abstract

Metal organic framework (MOF) materials have attracted significant attention due to their wide potential applications, but it is still a challenge to design MOFs with advanced properties by exploring novel metal nodes. In this study, a kind of superatom organic framework (SOF) material is proposed based on the superatom network (SAN) model. Tetrahedron Al₄ superatom unit is used as nodes in the MOF structure, and linear –CC– ligands are chosen as linkers. Localized chemical bonding analysis and nucleus-independent chemical shift (NICS) scan confirm that the Al₄ core keeps the superatom electronic shell in the SOF structure. Further calculations demonstrate that this Al₄C₄ crystal has high dynamic and thermal stabilities, with an indirect semiconductor band gap of 2.57 eV. Analysis of its optical properties indicates its potential applications as an optoelectronic device. This novel kind of SOF material has both porous framework as traditional MOFs and superatomic character in its nodes, indicating its unique potential properties. Our work would provide a new way for designing functional MOF materials.