Department of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58108, USA.
Nano Lett. 2012 May 9;12(5):2306-12. doi: 10.1021/nl300165w. Epub 2012 Apr 19.
Using time-dependent density functional theory, we found that chemical functionalization at low concentrations of single-walled carbon nanotubes (SWNTs) locally alters the π-conjugated network of the nanotube surface and leads to a spatial confinement of the electronically excited wave functions. Depending on the adsorbant positions, the chemisorption significantly modifies the optical selection rules. Our modeling suggests that photoluminescent efficiency of semiconducting SWNT materials can be controlled by selective chemical functionalization.
利用含时密度泛函理论，我们发现单壁碳纳米管在低浓度下的化学功能化会局部改变纳米管表面的π共轭网络，并导致电子激发波函数的空间限制。根据吸附剂的位置，化学吸附会显著改变光学选择定则。我们的模型表明，通过选择性化学功能化可以控制半导体单壁碳纳米管材料的发光效率。
