Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[2PA-200] The structure and physical property of prism carbon sheet and wavy carbon using the Density Functional Theory with plane waves

Poster

○KODAYA, Yoshitomo; OKI, Takuto; TOKOYAMA, Hiroaki; YAMAKADO, Hideo; OHNO, Koichi (Grad. Sch. Sys. Eng., Wakayama Univ.)

Keywords:low dimensional carbon、allotrope、polymorph、density functional theory、crystal structure prediction