期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 109, 期 18, 页码 8967-8972出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0500743
关键词
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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.
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