Calculations on cyclopyranoses as co-solvents of single-wall carbon nanotubes

被引：8
|
作者：
Torrens, F [1 ]
机构：
[1] Univ Valencia, Inst Univ Ciencia Mol, E-46100 Burjassot, Valencia, Spain
来源：
MOLECULAR SIMULATION | 2005年 / 31卷 / 2-3期
关键词：
carbon nanotube; solvation parameter model; partition coefficient; relative dielectric permittivity; electron affinity; hydrophobicity pattern;
D O I：
10.1080/08927020412331308494
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The properties of single-wall carbon nanotubes (SWNT) are classified in zigzag ( n ,0), armchair ( n , n ) and chiral ( n , m ). The solubility of SWNTs is investigated in a variety of solvents, finding a class of non-hydrogen-bonding Lewis bases that provide a good solubility. The investigated solvents are grouped into three classes. Categorized solubility is semiquantitatively correlated with solvent parameters. A MOPAC-AM1 and molecular modelling study of the linear and cyclic (1-->4) -linked oligosaccharides containing 1-6 d -glucopyranose ( d -Glc p ) units provides a clear conception of their overall conformations, their contact surfaces and their cavity proportions. This gives a first estimation of their inclusion properties. An expansion of the central channel is suggested for helical d -Glc p -SWNT complexes.
引用
收藏
页码：107 / 114
页数：8
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