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本文采用第一性原理的密度泛函理论,主要以(6,6)Armchair型,(11,0)Zigzag型单壁碳纳米管为研究对象,研究了水分子链在碳纳米管内部吸附的稳定结构,以及结合能随其结构的变化.结果表明:当水分子链受限于碳纳米管内部时,引起碳纳米管直径收缩,这主要是由于水分子链与碳纳米管之间的氢键作用以及范德华弱相互作用所引起的.随着碳纳米管半径的增加,两种单体之间的结合能逐渐减小,但当碳纳米管半径增加至6.78A时,其结合能又有所增加,这是由于在优化过程中,水分子链单体之间的氢键作用大于水分子链与碳纳米管之间的氢键结合能以及范德华力,导致水分子链变化为“book-like”结构.
In this paper, the first principles of density functional theory, mainly (6,6) Armchair type, (11,0) Zigzag type single-walled carbon nanotubes as the research object, the water molecules in the carbon nanotube adsorption The results show that when the water molecule chain is confined within the carbon nanotubes, the diameter of the carbon nanotubes shrinks, which is mainly due to the hydrogen between the water molecules and the carbon nanotubes Bond interaction and van der Waals weak interactions.As the radius of carbon nanotubes increases, the binding energy between the two monomers decreases gradually, but when the radius of carbon nanotubes increases to 6.78A, the binding energy This is due to the fact that the hydrogen bonding between monomers in the water molecule chain is greater than the hydrogen bonding energy between the water molecules and the carbon nanotubes and van der Waals forces in the optimization process, book-like "structure.