Adsorption configuration of NH3 on single-wall carbon nanotubes

作者：Lu J^*; Nagase S; Maeda Y; Wakahara T; Nakahodo T; Akasaka T; Yu DP; Gao ZX; Han RS; Ye HQ

来源：Chemical Physics Letters, 2005, 405(1-3): 90-92.

DOI：10.1016/j.cplett.2005.01.122

By using density functional theory calculations, it is found that the strongest interaction between NH3 and single-wall carbon nanotubes (SWNTs) is via its one H atom. The adsorption of NH3 on the metallic (7,7) SWNT turns out to be slightly stronger than that on the semiconducting (13, 0) SWNT.

• 出版日期2005-3-31
• 单位北京大学