Transforming Carbon Nanotubes by Silylation: An Ab Initio Study

Kiseok Chang, Savas Berber, and David Tománek
Phys. Rev. Lett. 100, 236102 – Published 11 June 2008

Abstract

We use ab initio density functional calculations to study the chemical functionalization of single-wall carbon nanotubes and graphene monolayers by silyl (SiH3) radicals and hydrogen. We find that silyl radicals form strong covalent bonds with graphene and nanotube walls, causing local structural relaxations that enhance the sp3 character of these graphitic nanostructures. Silylation transforms all carbon nanotubes into semiconductors, independent of their chirality. Calculated vibrational spectra suggest that specific frequency shifts can be used as a signature of successful silylation.

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  • Received 29 February 2008

DOI:https://doi.org/10.1103/PhysRevLett.100.236102

©2008 American Physical Society

Authors & Affiliations

Kiseok Chang, Savas Berber, and David Tománek

  • Physics and Astronomy Department, Michigan State University, East Lansing, Michigan 48824-2320, USA

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Issue

Vol. 100, Iss. 23 — 13 June 2008

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