Phys. Rev. Lett. 100, 236102 (2008) [4 pages]Transforming Carbon Nanotubes by Silylation: An Ab Initio StudyReceived 29 February 2008; published 11 June 2008 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. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.100.236102
DOI:
10.1103/PhysRevLett.100.236102
PACS:
81.07.De, 61.46.−w, 68.65.−k, 73.63.Fg
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