A first-principles study of lithium absorption in boron- or nitrogen-doped single-walled carbon nanotubes

The lithium absorption energies and electronic structures of boron- or nitrogen-doped single-walled carbon nanotubes (SWCNT) were investigated using first-principles calculations. B-doping decreases lithium absorption energy dramatically both at inner and outer sites. B-doping forms an electron-defi...

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Bibliographic Details
Published inCarbon (New York) Vol. 42; no. 12; pp. 2677 - 2682
Main Authors Zhou, Zhen, Gao, Xueping, Yan, Jie, Song, Deying, Morinaga, Masahiko
Format Journal Article
LanguageEnglish
Published Oxford Elsevier Ltd 2004
Elsevier Science
Subjects
A. Carbon nanotubes, Intercalation compounds
C. Molecular simulation
Cross-disciplinary physics: materials science; rheology
D. Electronic structure, Intercalation reactions
Exact sciences and technology
Fullerenes and related materials; diamonds, graphite
Materials science
Physics
Specific materials
A. Carbon nanotubes, Intercalation compounds
C. Molecular simulation
D. Electronic structure, Intercalation reactions
Boron
Electronic structure
Singlewalled nanotube
Doping
Lithium
Intercalation compounds
Nitrogen
Carbon
Modified material
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Summary:The lithium absorption energies and electronic structures of boron- or nitrogen-doped single-walled carbon nanotubes (SWCNT) were investigated using first-principles calculations. B-doping decreases lithium absorption energy dramatically both at inner and outer sites. B-doping forms an electron-deficient structure in SWCNT, which can stabilize the Li absorption on the tube walls; however, N-doping forms an electron-rich structure, and will hinder the Li absorption in SWCNT. The calculations suggest that B-doping in SWCNT will improve its Li absorption performance.
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2004.06.019