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

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, S. G. Chen, L. Li, Y. S. Yin, "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
$32.00
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