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A theoretical quest for graphene nanoribbons: effects of nitrogen substitution on the ground state alteration

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Abstract

The effects of nitrogen substitution on the multiplicity of two sets of [X,Y] graphene nanoribbons, including peri region as well as peri-bay region substituted species, are calculated at B3LYP/6-31G* density functional theory (DFT) level. Such substitution on peri regions of [3,3] and [3,5] nanoribbons increases their viability by altering their ground states from singlet open shell (SOS) to singlet closed shell (SCS). This effect lessens for the [3,7] case, where the ground state is changed from SOS to triplet (T) state. Generally, increase of X and/or Y in the peri nitrogen substituted graphenes leads to a decrease in the stability of SCS with a concurrent decrease in ∆E LUMO–HOMO. However, peri-bay nitrogen substitution has no tangible effect on altering the ground states of nanoribbons.

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Acknowledgments

We thank Dr. M. Ghambarian and Mr. H. Zandi from Tarbiat Modares University for their simulating and helpful discussions.

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Authors and Affiliations

  1. Department of Chemistry, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran

    M. Z. Kassaee, M. Majdi & E. Motamedi

  2. Department of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen, Iran

    H. Aref Rad

Authors
  1. M. Z. Kassaee
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  2. M. Majdi
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  4. E. Motamedi
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Corresponding author

Correspondence to M. Z. Kassaee.

Electronic supplementary material

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Structures, bond lengths, and Cartesian coordinates for all calculated compounds at B3LYP/6-31G*.

706_2011_621_MOESM1_ESM.doc

A theoretical quest for graphene nanoribbons: effects of nitrogen substitution on the ground state alteration Supplementary material 1 (DOC 1.79 mb)

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Kassaee, M.Z., Majdi, M., Aref Rad, H. et al. A theoretical quest for graphene nanoribbons: effects of nitrogen substitution on the ground state alteration. Monatsh Chem 143, 551–556 (2012). https://doi.org/10.1007/s00706-011-0621-4

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  • DOI: https://doi.org/10.1007/s00706-011-0621-4

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