First-Principles Study of Lithium Absorption in Boron- or Silicon-Doped Single-Walled Carbon Nanotubes

Abstract:

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The lithium absorption energies and electronic structures of boron- or silicon-doped single-walled carbon nanotubes (SWCNT) were investigated using first-principles calculations based on the density-functional theory. As B and Si doping carbon nanotubes, the lithium atom adsorption energies decrease. The effects of B and Si doping are different on the lithium atomic adsorption. B-doping forms an electron-deficient structure in SWCNT. While the Si-doping forms a highly reactive center. The calculations suggest that boron- and silicon-doping in SWCNT will improve Li absorption performance.

Info:

Periodical:

Advanced Materials Research (Volumes 79-82)

Edited by:

Yansheng Yin and Xin Wang

Pages:

613-616

DOI:

10.4028/www.scientific.net/AMR.79-82.613

Citation:

Y. W. Wang et al., "First-Principles Study of Lithium Absorption in Boron- or Silicon-Doped Single-Walled Carbon Nanotubes", Advanced Materials Research, Vols. 79-82, pp. 613-616, 2009

Online since:

August 2009

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Price:

$35.00

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