[21p-S421-1~20] 17.1 Carbon nanotubes & other nanocarbon materials

[21p-S421-20] Local structure and properties of cesium iodide encapsulated in single-walled carbon nanotubes

〇Eita Yokokura¹, Yosuke Kataoka¹, Hironori Ogata^1,2 (1.Grad. School of Sci. and Engin., Hosei Univ., 2.Res.Center for Micro-Nano Technol., Hosei Univ.)

Keywords:carbon nanotube,DFT calculation,MD simulation

we report the effects of the diameter and chirality of SWNTs on the local structures of the encapsulated alkali halides by using molecular dynamics (MD) simulation.
In order to examine the local structure, we focused on solid state NMR spectroscopy. In the First-Principles DFT calculation, we have calculated solid-state ¹³³Cs and ¹²⁷I NMR parameters(chemical sift and electric field gradient (EFG) tensor).