[11p-W621-1~18] 17.1 Carbon nanotubes & other nanocarbon materials

[11p-W621-4] Energetics and electronic structure of single walled carbon nanotubes encapsulated in BN nanotubes

〇Kaoru Hisama¹, Susumu Okada², Shohei Chiashi¹, Shigeo Maruyama^1,3 (1.The Univ. of Tokyo, 2.Univ. of Tsukuba, 3.AIST)

Keywords:carbon nanotube, boron nitride, density functional theory

One-dimensional heterostructure with encapsulated nanotubes is remarked. Recently, carbon nanotube (CNT) encapsulated boron nitride nanotube (BNNT) has sythesized experimentally and been expected to be applied to various fields. However, energetic stability and electronic structure of those heterostructure is still unknown. Thus, we carried out an first principle calculation based on density functional theory and tried to reveal energetics and electronic structure of the CNT encapsulated BNNT.
We made a focus on structures with a combination of zigzag nanotubes which are inner CNT (n,0) and outer BNNT (m,0), CNT(n,0)@BNNT(m,0) for short and calculated their most stable interlayer distance, cohesive energy, band gap shift and so on.