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Theoretical Study on Molecular Structures of Methylaluminoxane Nanotubes
Yan-hua Wanga*,Xiao-wei Wangb,Jian-ying Tonga,Jing-cheng Xuc*
Author NameAffiliationE-mail
Yan-hua Wanga* Zhejiang Shuren University, College of Biology and Environmental Engineering, Hangzhou 310015, China wwyhss@163.com 
Xiao-wei Wangb Zhejiang Provincial Special Equipment Inspection and Research Institute, Hangzhou 310015, China  
Jian-ying Tonga Zhejiang Shuren University, College of Biology and Environmental Engineering, Hangzhou 310015, China  
Jing-cheng Xuc* School of Materials Science and Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China jchxu@usst.edu.cn 
Abstract:
Density functional theory was used to optimize structures of different methylaluminoxane nanotubes with general formula [(AlOMe)2]n, [(AlOMe)3]n and [(AlOMe)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 [(AlOMe)3]n and [(AlOMe)4]n 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.
Key words:  Methylaluminoxane  Nanotubes  Density functional theory
FundProject:
甲基铝氧烷纳米管分子结构的理论研究
王艳花a*,王晓巍b,童建颖a,徐京城c*
摘要:
用密度泛函理论对[(AlOMe)2]n、[(AlOMe)3]n和[(AlOMe)4]n (n=1~10)作为重复单元组成的甲基铝氧烷(MAO)纳米管进行了研究,计算了其所有体系的结合能和总能量.结果表明,[(AlOMe)3]n和[(AlOMe)4]n具有稳定的纳米管结构,在所有研究系统中n=3时具有最稳定的结构.考察发现,[(Al5O5)]n和[(Al7O7)]n两种结构的二聚体具有无规则、扭曲的结构,不能继续增长形成纳米管结构.
关键词:  甲基铝氧烷  纳米管  密度泛函理论
DOI:10.1063/1674-0068/28/cjcp1412219
分类号: