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Adsorption of atomic hydrogen on single-walled carbon nanotubes

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Title
Adsorption of atomic hydrogen on single-walled carbon nanotubes
Other Titles
Adsorption of atomic hydrogen on single-walled carbon nanotubes
Author
Park, Kyung AhSeo, KwanyongLee, Young Hee
Keywords
STORAGE; MICROTUBULES; BINDING
Issue Date
2005-05
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY B, v.109, no.18, pp.8967 - 8972
Abstract
We have investigated atomic and electronic structures of hydrogen-chemisorbed single-walled carbon nanotubes (SWCNTs) by density functional calculations. We have searched for relative stability of various hydrogen adsorption geometries with coverage. The hydrogenated SWCNTs are stable with coverage of H/C, q 0.3. The circular cross sections of nanotubes are transformed to polygonal shapes with different symmetries upon hydrogen adsorption. We find that the band gap in carbon nanotubes can be engineered by varying hydrogen coverage, independent of the metallicity of carbon nanotubes. This is explained by the degree of sp3 hybridization
URI
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DOI
10.1021/jp0500743
ISSN
1520-6106
Appears in Collections:
ECHE_Journal Papers
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