Geometry optimizations and evaluation of electronic properties of prism carbon tubes by density functional theory using plane waves

• Published in: Chemical physics letters 2019-03, Vol.718, p.32-37
• Main Authors: Kodaya, Yoshitomo, Oki, Takuto, Yamakado, Hideo, Tokoyama, Hiroaki, Ohno, Koichi
• Format: Article
• Language: English
• Subjects: Band structure; Carbon allotrope; Density functional theory; Plane wave; Scaled hypersphere search method
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2019.01.030

[Display omitted] •The most low lying energy structure is prism-C5 tube.•The band gap energies of the prism carbon series are estimated to be from zero to 0.96 eV.•The energy barriers of prism-C4 and C6 tubes are larger than the thermal energy estimated as kbT. The geometry optimizations and evaluation of electronic properties of prism carbon series were performed based on the density functional theory using plane waves with the PBE functional. The most stable structure was a prism-C5 tube. Since the band gaps of these carbon tubes, as estimated by band structure calculations ranged from zero to 0.96 eV, it is considered that the electronic characteristics change from semi-conductive to metallic with increasing number of carbon atoms per unit cell. Since the activation energies of prism-C4 and -C6 tubes are larger than the thermal energy, estimated from kBT, these structures can exist at ambient temperatures.