Activity of carboxylic groups on armchair and zigzag carbon nanotube tips: A theoretical study of esterification with methanol

作者：Basiuk VA^*

来源：Nano Letters, 2002, 2(8): 835-839.

DOI：10.1021/nl025607n

A theoretical study of gas-phase esterification of monocarboxy fragments of armchair (10,10) and zigzag (16,0) single-walled carbon nanotubes (SWNTs) with methanol was performed by using a two-level ONIOM approach. The results suggest that the reaction is favorable on armchair SWNT tips, contrary to that on the zigzag nanotube tips. Gas-phase esterification might be a route to selective derivatization of different forms of carbon nanotubes.

• 出版日期2002-8