The stability, electronic, and optical properties of (6,5) single-walled carbon nanotubes (CNTs) functionalized with free-base tetraphenylporphyrin (TPP) molecules through π-stacking interactions are studied by ab-initio calculations. The stability and optical response of the CNT-TPP compounds for increasing CNT-surface coverage are investigated. Our results show that four TPP molecules forming a ring around the CNT is the most stable configuration, showing strong binding energies of about 2.5 eV/TPP. However, this binding energy can increase even more after additional molecules assemble side by side along the CNT, favoring the formation of a full single layer of TPP, as experimentally suggested. The strong π-π attractive forces induce molecular distortions that move the TPP higher-occupied molecular orbital levels inside the CNT bandgap, changing the optical response of the TPP molecules stacked on the CNT.
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14 July 2014
Research Article|
July 17 2014
Strong π-π interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations
Walter Orellana
Walter Orellana
a)
Departamento de Ciencias Físicas,
Universidad Andres Bello
, Avenida República 220, 837-0134 Santiago, Chile
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Appl. Phys. Lett. 105, 023110 (2014)
Article history
Received:
April 17 2014
Accepted:
July 07 2014
Citation
Walter Orellana; Strong π-π interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations. Appl. Phys. Lett. 14 July 2014; 105 (2): 023110. https://doi.org/10.1063/1.4890591
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