Ab initio study on the carbon nanotube with various degrees of functionalization

详细信息    查看全文

• 作者：Eunae Cho ; Hanchul Kim ; Changwook Kim and Seungwu Han
• 刊名：Chemical Physics Letters
• 出版年：2006
• 出版时间：15 February 2006
• 年：2006
• 卷：419
• 期：1-3
• 页码：134-138
• 全文大小：357 K

文摘

We present our ab initio results on carbon nanotubes functionalized with dichlorocarbene (CCl₂). We find that the electronic properties of carbon nanotubes are significantly modified depending on the site of [2 + 1] cycloaddition. The random addition of dichlorocarbene is found to reduce the band gap of semiconducting nanotubes while those of metallic nanotubes are increased. This is related to the quasi-bound states within the energy gap originated from dichlorocarbene, which are revealed at the large supercell calculation.