Hefei National Laboratory for Physical Science at Microscale, University of Science and Technology of China, Hefei 230026, P. R. China.
ACS Nano. 2010 Mar 23;4(3):1313-20. doi: 10.1021/nn900872t.
The noncovalent functionalization of boron nitride nanotubes (BNNTs) with perylene-derived molecules has been reported experimentally [Wang et al. J. Am. Chem. Soc. 2008, 130, 8144]. Here we study the structural and electronic properties for the perylene-derivative functionalized BNNTs using first-principles calculations. Our calculations highlight the electronic structure modifications of BNNT through the noncovalent functionalization and demonstrate that van der Waals interactions between the adsorbed perylene derivatives and host BN layers facilitate the functionalization. We also provide an explanation for the red-shift of optical adsorption bands observed in experiment and discuss improvements in theoretical calculations of noncovalently functionalized BNNTs.
实验上已经报道了氮化硼纳米管（BNNTs）与苝衍生分子的非共价功能化[Wang 等人，J. Am. Chem. Soc. 2008, 130, 8144]。在这里，我们使用第一性原理计算研究了苝衍生物功能化 BNNTs 的结构和电子性质。我们的计算突出了 BNNT 通过非共价功能化的电子结构修饰，并表明吸附的苝衍生物与主体 BN 层之间的范德华相互作用促进了功能化。我们还为实验中观察到的光吸收带的红移提供了一个解释，并讨论了非共价功能化 BNNTs 的理论计算的改进。
