Theoretical Study on Molecular Structures of Methylaluminoxane Nanotubes

Density functional theory was used to optimize structures of different methylaluminoxane nanotubes with general formula (AlOMe)_2n, (AlOMe)_3n and (AlOMe)_4n cycle unit, where n ranges from 1 to 10. To explore the stability of nanotubes, the binding energies and total energies are calculated. The results indicate that (AlOMe)_3n and (AlOMe)_4n have the stable structure of nanotubes. When n is 3, they have the most stable structure in all systems. Moreover, (Al₅O₅)_n and (Al₇O₇)_n are also considered, but their dimers have irregular and distorted structures. So (Al₅O₅)_n and (Al₇O₇)_n nanotubes are impossible to exist.