[15p-M_101-1~11] 17.1 Carbon nanotubes & other nanocarbon materials

3:45 PM - 4:00 PM JST(6:45 AM - 7:00 AM UTC)English Presentation

[15p-M_101-7] Geometric and electronic structures of double-layer interpenetrated hydrocarbon polymers

〇(DC)Hui Zhang¹, Mina Maruyama¹, Yanlin Gao¹, Susumu Okada¹ (1.Univ. Tsukuba)

Keywords:

Polymeric hydrocarbon network,Geometric structure,Electronic structure

In this work, we investigated the geometric and electronic structures of polymeric hydrocarbon molecules composed of the sumanene and indacene frameworks using density functional theory with the local density approximation. Our calculations demonstrated that the polymers have two metastable conformations corresponding to the bowl orientation of sumanene to the networks. We further investigated the polymer with structural interpenetration. These two conformations can be switched by applying the external pressure of about 44 MPa.