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Title: Strong π-π interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations

Abstract

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.

Authors:
 [1]
  1. Departamento de Ciencias Físicas, Universidad Andres Bello, Avenida República 220, 837-0134 Santiago (Chile)
Publication Date:
OSTI Identifier:
22311099
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; BINDING ENERGY; CARBON NANOTUBES; COMPUTERIZED SIMULATION; CONFIGURATION; ELECTRICAL PROPERTIES; EV RANGE; INTERACTIONS; MOLECULAR ORBITAL METHOD; MOLECULES; OPTICAL PROPERTIES; PORPHYRINS; STABILITY; SURFACES

Citation Formats

Orellana, Walter, E-mail: worellana@unab.cl. Strong π-π interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations. United States: N. p., 2014. Web. doi:10.1063/1.4890591.
Orellana, Walter, E-mail: worellana@unab.cl. Strong π-π interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations. United States. doi:10.1063/1.4890591.
Orellana, Walter, E-mail: worellana@unab.cl. Mon . "Strong π-π interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations". United States. doi:10.1063/1.4890591.
@article{osti_22311099,
title = {Strong π-π interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations},
author = {Orellana, Walter, E-mail: worellana@unab.cl},
abstractNote = {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.},
doi = {10.1063/1.4890591},
journal = {Applied Physics Letters},
number = 2,
volume = 105,
place = {United States},
year = {Mon Jul 14 00:00:00 EDT 2014},
month = {Mon Jul 14 00:00:00 EDT 2014}
}