Journal
ACS NANO
Volume 4, Issue 3, Pages 1313-1320Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn900872t
Keywords
boron nitride nanotubes; ab initio calculations; noncovalent functionalization; electronic structures; absorption spectra
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Funding
- National Basic Research Program of China [2009CB939900]
- National Science Foundation of China [10874161]
- Innovation Foundation of USTC [KD2007079]
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The noncovalent functionalization of boron nitride nanotubes (BNNTs) with perylene-derived molecules has been reported experimentally [Wang eta al.J. Am. Chem. Sor. 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 derWaals 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.
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