Wang Guo
Department of Chemistry, Capital Normal University, Beijing 100048, China.
J Nanosci Nanotechnol. 2013 Feb;13(2):1488-92. doi: 10.1166/jnn.2013.6122.
Electronic and electrical properties of several single-walled carbon nanotubes as well as their derived structures with multi-dichlorocarbene addition are investigated by using self-consistent field crystal orbital method based on density functional theory. The addition can convert metallic tubes into semiconducting ones and increase their carrier mobilities, which are comparable with those of the pristine semiconducting tube. With small amount of dichlorocarbenes, the mobility of semiconducting single-walled carbon nanotube does not decrease. The dichlorocarbene addition can be a good pathway for processing high mobility electronic devices for mixtures of semiconducting and metallic single-walled carbon nanotubes.
采用基于密度泛函理论的自洽场晶体轨道方法，研究了几种单壁碳纳米管及其通过多二氯卡宾加成得到的衍生结构的电学和电子性质。这种加成可以将金属性碳纳米管转变为半导体性碳纳米管，并提高其载流子迁移率，该迁移率与原始半导体性碳纳米管的迁移率相当。对于少量二氯卡宾，半导体性单壁碳纳米管的迁移率不会降低。对于半导体性和金属性单壁碳纳米管的混合物而言，二氯卡宾加成可能是制备高迁移率电子器件的良好途径。
