Effects of chemical functionalization on electronic transport in carbon nanobuds

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date

2012

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Department of Applied Physics

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en

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Physical Review B, Volume 85, issue 11, pp. 1-9

Abstract

Carbon nanobuds form a class of hybrid structures consisting of carbon nanotubes onto which fullerene types of units are covalently grown. Due to higher electrophilicity and curvature of the fullerene moiety a carbon nanobud exhibits higher reactivity compared to a plain nanotube. In this paper we study how the electronic structure and transport properties of carbon nanobuds are affected by chemical modification. The studied model systems comprise carbon nanobuds that are chemically modified by attaching Li and F atoms as well as tetrathiafulvalene molecules. We use the density functional theory combined with Landauer-Büttiker electron transport formalism. According to the simulations, the attached units change the relative positions of the Fermi levels, creating a distinctive effect on the electronic transport properties along associated carbon nanotubes. In semiconducting nanotubes the change in the conductance is systematic and should be detectable in experiments. Hence, the carbon nanobuds are potential candidates for sensor applications.

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Keywords

density functional theory, electron transport, nanobuds

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DOI

10.1103/PhysRevB.85.115446

Citation

Havu, P, Sillanpää, A, Runeberg, N, Tarus, J, Seppälä, E T & Nieminen, R M 2012, 'Effects of chemical functionalization on electronic transport in carbon nanobuds', Physical Review B, vol. 85, no. 11, 115446, pp. 1-9. https://doi.org/10.1103/PhysRevB.85.115446

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https://urn.fi/URN:NBN:fi:aalto-202510087790

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[article-cris] Perustieteiden korkeakoulu / SCI