Details

Autor(en) / Beteiligte

• Huang, S.-P.
• Cheng, W.-D.
• Hu, J.-M.
• Xie, Z.
• Hu, H.
• Zhang, H.

Titel

A periodic density functional theory study on the effects of halides encapsulated in SiC nanotubes

Ist Teil von

• The Journal of chemical physics, 2008-11, Vol.129 (17), p.174108-174108-6

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2008

Quelle

American Institute of Physics

Beschreibungen/Notizen

• In this paper we present results of density functional theory calculations on the configurations, band structures, and optical properties of halides MCl ( M = K , Ag ) intercalated single-wall SiC nanotubes. The results show that the M-Cl distances perpendicular to the tube axis are slightly smaller than the ones parallel to the tube axis, which could be due to the axial strain of MCl. The electronic and optical properties of the resulting M Cl @ Si CNT composite are modified with respect to both the bulk halide and the empty nanotube. It is shown that AgCl affects the structures and properties of SiC nanotubes more significantly than KCl, and that the interaction between the nanotube and the encapsulated halide is stronger for narrower SiC nanotube. The AgCl encapsulation into SiCNTs results in band gap narrowing of Ag Cl @ Si CNTs .