Noncovalent Functionalization of BN Nanotubes with Perylene Derivative Molecules: An ab Initio Study

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.