Exploring the geometric, magnetic and electronic properties of Hofmann MOFs for drug delivery

Abstract

The geometric, magnetic, and electronic properties and the drug capturing abilities of Hofmann-type metal organic frameworks (MOFs) were examined using theoretical calculations. The detailed theoretical calculations predicted that the Hofmann sheet can have two different conformations, planar and twisted. The Ni–Co sheet was the most stable among the systems studied, whereas the Ni–Fe sheet was the least stable. All of the sheets were magnetic spin semiconductors, having Dirac-like and dispersionless bands, which give rise to a major spatial separation between the charge carriers upon excitation. After treatment with bidentate ligands, such as pyrazine and bipyridine, these sheets produce a three dimensional cage-like structure, which is efficient for capturing small drug molecules, e.g., fluorouracil and niacin. This study shows that the magnetic metal atom and ligand structure have a significant effect on the drug capturing abilities of these systems. Therefore, these systems may be a tunable host system for drug delivery.