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Article Dans Une Revue Journal of Physical Chemistry C Année : 2013

Second-hyperpolarizability (γ) enhancement in metal-decorated zigzag graphene flakes and ribbons: The size effect

Résumé

A study about the size-dependence of the hyperpolarizability-enhancement observed in metal-functionalized finite graphene species is presented. The reported ab initio and density functional results suggest that edge-passivation of graphene fragments with metallic agents (in this case Li) triggers an impressive enhancement of the second hyperpolarizability at the static limit. However, such a trend holds only in small graphene-type fragments. Strong evidence is provided showing that the specific effect drastically weakens with increasing the size of the graphene fragments regardless of their shape. The observed hyperpolarizability-enhancement in small systems and its severe decrease with increasing the size of the graphene species is qualitatively explained in terms of their charge transfer polarization mechanism. © 2013 American Chemical Society.
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Dates et versions

hal-01598677 , version 1 (29-09-2017)

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Panaghiotis Karamanis, Claude Pouchan. Second-hyperpolarizability (γ) enhancement in metal-decorated zigzag graphene flakes and ribbons: The size effect. Journal of Physical Chemistry C, 2013, 117 (6), pp.3134-3140. ⟨10.1021/jp3114682⟩. ⟨hal-01598677⟩
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