Periodicity of band gaps of chiral α-graphyne nanotubes

文献情報

出版日 2017-02-20

DOI 10.1039/C7CP00137A

インパクトファクター 3.676

著者

Baotao Kang, Daeheum Cho, Jin Yong Lee

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Periodicity of band gaps of chiral α-graphyne nanotubes

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Physical Chemistry Chemical Physics

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