Theoretical Study on Molecular Structures of Methylaluminoxane Nanotubes  

甲基铝氧烷纳米管分子结构的理论研究

作　　者：王艳花[1] 王晓巍 童建颖[1] 徐京城[3] 

机构地区：[1]浙江树人大学生物与环境工程学院,杭州310015 [2]浙江省特种设备检验研究院,杭州310015 [3]上海理工大学材料科学与工程学院,上海200093

出　　处：《Chinese Journal of Chemical Physics》2015年第2期179-183,I0001,共6页化学物理学报（英文）

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.

关 键 词：METHYLALUMINOXANE NANOTUBES Density functional theory 

分 类 号：O[理学]