密度泛函方法探究羧基化碳纳米管在溶液中的结构特性

The Structures of Carboxylated Carbon Nanotubes(CNT) in Solvents Environment, A DFT Study

由于碳纳米管特殊的电子结构及具有高热稳定性,是作为纳米载体的优秀材料。对其表面氧化改性,可以有效提高碳纳米管在溶液中的分散性和水溶性。然而,由于羧基化碳纳米管通常应用于溶液介质中,很难预测在液相中的结构。本研究使用密度泛函方法,Conductor-like Screening Modal(COSMO)模型,探讨了羧基化碳纳米管在一系列溶剂中的结构及性能。

Carbon nanotubes （CNTs） are excellent materials as the nano-carriers, due to its special electronic structure and thermostability. By the methods of oxidizing on its sidewalls, the dispersion and water-solubility of CNTs could be effectively improved. However, due to the carboxylated CNT are usually applied in solvent, the structures of them are hard to predict. In this work, we investigated the structures and performances of carboxylated CNTs in different solvents by applying the Conductor-like Screening Modal （COSMO） within density functional theory.