期刊
PHYSICAL REVIEW LETTERS
卷 100, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.236102
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资金
- Directorate For Engineering
- Div Of Electrical, Commun & Cyber Sys [0915334] Funding Source: National Science Foundation
- Div Of Engineering Education and Centers
- Directorate For Engineering [832785] Funding Source: National Science Foundation
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 sp(3) 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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