Chang, Kiseok and Berber, Savas and Tománek, David. (2008) Transforming Carbon Nanotubes by Silylation: An Ab Initio Study. Physical Review Letters, 100 (23). p. 236102. ISSN 0031-9007
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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.
| Item Type: | Article |
|---|---|
| InterNano Taxonomy: | Nanomanufacturing Processes > Self Assembly > Chemical surface functionalization Nanoscale Objects and Nanostructured Materials > Other Nanostructured Materials > Self assembled monolayers Nanoscale Objects and Nanostructured Materials > Nanotubes > Carbon nanotubes |
| Collections: | Nanomanufacturing Research Collection |
| Depositing User: | Moureen Kemei |
| Date Deposited: | 03 May 2010 14:59 |
| Last Modified: | 03 May 2010 14:59 |
| URI: | http://eprints.internano.org/id/eprint/448 |
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