title: Periodicity of band gaps of chiral α-graphyne nanotubes.
abstract: Electronic structures of zigzag (n,0), armchair (n,n), and chiral (n,m) α-graphyne nanotubes (αGNTs) with n = 2-7 were investigated using density functional tight binding calculations. Oscillatory behavior of the band gaps with a period of every (n - m) = 3 was found for each tube. According to the periodicity, αGNTs could be classified into three families, and their band gaps were in the increasing order of (n - m) = 3a < 3a + 1 < 3a + 2. Among the three families, αGNTs with (n - m) = 3a became effectively semimetallic when the tube size was larger than approximately 2 nm, while the other families remained semiconducting.
authors.affiliation: School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China. chm_kangbt@ujn.edu.cn.
authors.forename: Baotao
authors.initials: B
authors.lastname: Kang
authors.affiliation: Department of Chemistry, Sungkyunkwan University, Suwon 16419, Korea. d7cf88@skku.edu jinylee@skku.edu.
authors.forename: Daeheum
authors.initials: D
authors.lastname: Cho
authors.affiliation: Department of Chemistry, Sungkyunkwan University, Suwon 16419, Korea. d7cf88@skku.edu jinylee@skku.edu.
authors.forename: Jin Yong
authors.identifier: http://orcid.org/0000-0003-0360-5059
authors.initials: JY
authors.lastname: Lee