摘要
Density functional theory was used to optimize structures of different methylaluminoxane nanotubes with general formula [（AIOMe）2]n, [（AlOMe）3]n and [（A1OMe）4]n 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 [（A1OMe）3]n and [（A1OMe）4]n have the stable structure of nanotubes. When n is 3, they have the most stable structure in all systems. Moreover, [（A1505）]n and [（A17OT）]n are also considered, but their dimers have irregular and distorted structures. So [（A1505）]n and [（A17OT）]n nanotubes are impossible to exist.
