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

作者：Zhou Z^*; Gao XP; Yan J; Song DY; Morinaga M

来源：Carbon, 2004, 42(12-13): 2677-2682.

DOI：10.1016/j.carbon.2004.06.019

• carbon nanotubes
• intercalation compounds
• molecular simulation
• electronic structure
• intercalation reactions

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.

• 出版日期2004
• 单位南开大学