DFT Study of the Interactions of Dimethyl fumarate with Al12N12 nano-cage

Dimethyl fumarate (DMF) is the methyl ester of fumaric acid. DMF was initially recognizedas a very effective hypoxic cellradiosensitizer[1]. Later, DMF combined with threeother fumaric acid esters (FAE) was licensed in Germany as an oral therapy forpsoriasis (trade name Fumaderm) [2]. Other diseases, such as necrobiosislipoidica, granuloma annulare, and sarcoidosis were also found to respond to treatment withDMF in case reports or small patient series[3].1Al12N12 is an important fullerene-like cage due to their special sensing abilities. Amongthese, AlN nano structures have primarily attracted scientists 'attention owing to their lowelectron affinity,large band gap and excellent physical and chemical properties [4-5]. Theenergetic stability of Al12N12 cages may stem from their sp2 hybridization of metal–nitrogen bonds [6-7]