, Volume 24, Issue 1, pp 43–51 | Cite as

Interaction of photosynthetic pigments with single-walled carbon nanotube (15, 15): a molecular dynamics study

  • Majid Ghasemi-Kooch
  • Maryam Dehestani


In this study, adsorption of photosynthetic pigments on the inner and outer surfaces of single-walled carbon nanotube (15, 15) has been investigated using molecular dynamics simulation. The binding free energy is calculated by using the linear interaction energy algorithm, that its value indicates the adsorption of all pigments is desirable in both positions. Also, despite the high similarity between each category of these pigments, their interaction with the nanotube is different, that this result can be useful to separate these pigments from one another. According to Lennard–Jones potential energy between the pigments and carbon nanotube, the interaction on the inner surface is stronger than that on the outer surface for all pigments. The chlorophylls phytol tail interacts more strongly with the nanotube compared with the porphyrin ring of chlorophylls. The ability of carotenoids to institute π–π stacking is attributed to conjugated system. Furthermore, xanthophylls due to hydrogen bonded to oxygen atom form semi-hydrogen bonds with carbon nanotube.


Photosynthetic pigments Carbon nanotubes Interaction Adsorption 


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© Springer Science+Business Media, LLC, part of Springer Nature 2017

Authors and Affiliations

  1. 1.Department of ChemistryShahid Bahonar University of KermanKermanIran

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