期刊
CHEMICAL PHYSICS
卷 413, 期 -, 页码 89-101出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2012.10.010
关键词
Carbon nanotubes; Exciton brightening; Aryl diazonium reagents; Density functional theory; Chemical functionalization
资金
- US Department of Energy
- Los Alamos National Laboratory (LANL)
- NDSU Advance FORWARD program
- NSF [HRD-0811239]
- ND EPSCoR through NSF [EPS-0814442]
- Center for Integrated Nanotechnology (CINT)
- Center for Nonlinear Studies (CNLS)
- National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]
- Office Of The Director
- EPSCoR [0814442] Funding Source: National Science Foundation
We report density functional (DFT) calculations on finite-length semiconducting carbon nanotubes covalently and non-covalently functionalized by aryl diazonium moieties and their chlorinated derivatives. For these systems, we investigate (i) an accuracy of different functionals and basis sets, (ii) a solvent effect, and (iii) the impact of the chemical functionalization on optical properties of nanotubes. In contrast to B3LYP, only long-range-corrected functionals, such as CAM-B3LYP and wB97XD, properly describe the ground and excited state properties of physisorbed molecules. We found that physisorbed cation insignificantly perturbs the optical spectra of nanotubes. In contrast, covalently bound complexes demonstrate strong redshifts and brightening of the lowest exciton that is optically dark in pristine nanotubes. However, the energy and oscillator strength of the lowest state are dictated by the position of the molecule on the nanotube. Thus, if controllable and selective chemical functionalization is realized, the PL of nanotubes could be improved. (C) 2012 Elsevier B.V. All rights reserved.
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