[11a-Z28-1~16] 17.1 Carbon nanotubes & other nanocarbon materials

[11a-Z28-16] Design of novel three-dimensional carbon allotropes

〇(D)Yasumaru Fujii¹, Mina Maruyama¹, Nguyen Thanh Cuong¹, Susumu Okada¹ (1.Univ. of Tsukuba)

Keywords:novel carbon allotropes, hard carbon, mechanical properties

We theoretically design novel 3D carbon allotropes by assembling the fused pentagons (centrohexaquinane: C₁₇H₁₂). Using the density functional theory, we elucidated that these allotropes have relatively low total energy with respect to diamond and negative Poisson’s ration, indicating that the stable carbon allotropes with peculiar mechanical properties.