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Paper   IPM / Nano-Sciences / 13750
School of Nano Science
  Title:   Ab initio study of Li adsorption in carbon nanotubes functionalized with amine and carboxyl groups
  Author(s): 
1 . Seifollah Jalili
2 . Maryam Jamali
3 . Jeremy Schofield
  Status:   Published
  Journal: chem. phys.
  Vol.:  418
  Year:  2013
  Pages:   35 - 41
  Publisher(s):   Elsevier B.V.
  Supported by:  IPM
  Abstract:
The lithium adsorption energies and electronic structures of pristine ((8,0)) single-walled carbon nanotube (SWCNT) and functionalized carbon nanotubes with amine and carboxyl groups (NH2/((8,0)) and COOH/((8,0))) were studied using density functional theory. The results show that the adsorption energies of lithium inside and outside of ((8,0)) SWCNT differ very little from each other. When the lithium is doped in carbon nanotubes, charge transfer takes place from the lithium to the nanotubes. After functionalization of carbon nanotubes with amine (ANH2) and carboxyl (ACOOH) groups, various positions for lithium adsorption around the functional groups can be served. The adsorption energy of lithium in these positions is greater than that of lithium in pure ((8,0)) SWCNT. When the lithium was doped in NH2/((8,0)) and COOH/((8,0)), an energy gap between valence and conduction bands is observed, and the conductivity is reduced relative to lithium-doped non-functionalized carbon nanotubes.

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