[Published online Journal of Computer Chemistry, Japan Vol.15, 57-59, by J-STAGE]
<Title:> Armchair α-Graphyne NanotubeのHOMO-LUMO Gapのチューブ長依存性
<Author(s):> 森川 大, 野村 泰志, 溝口 則幸
<Corresponding author E-Mill:> 13st309e(at)shinshu-u.ac.jp
<Abstract:> Graphyne nanotubes (GNTs) are new carbon-based nanotubes and have a structure similar to the carbon nanotubes (CNTs). In the GNTs, armchair α-GNT is the highest resemblance to armchair CNT, and algebraic structure counts (ASC) are equal. This correspondence suggests that the HOMO-LUMO gaps in the finite-length armchair α-GNT oscillate with the increase of the tube length in the same fashion as the oscillation of HOMO-LUMO gaps in finite-length armchair CNT. In this work, the tube length dependences of the HOMO-LUMO gaps in the finite-length armchair α-GNT were examined by means of the H ckel method and density functional theory (DFT). It was found that the HOMO-LUMO gaps in armchair α-GNT oscillate as functions of the tube length with the period of 3.
<Keywords:> Graphyne nanotube, Carbon nanotube, Algebraic structure count, Kekul structure, HOMO-LUMO gap
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0038/_article/-char/ja/
<Title:> Armchair α-Graphyne NanotubeのHOMO-LUMO Gapのチューブ長依存性
<Author(s):> 森川 大, 野村 泰志, 溝口 則幸
<Corresponding author E-Mill:> 13st309e(at)shinshu-u.ac.jp
<Abstract:> Graphyne nanotubes (GNTs) are new carbon-based nanotubes and have a structure similar to the carbon nanotubes (CNTs). In the GNTs, armchair α-GNT is the highest resemblance to armchair CNT, and algebraic structure counts (ASC) are equal. This correspondence suggests that the HOMO-LUMO gaps in the finite-length armchair α-GNT oscillate with the increase of the tube length in the same fashion as the oscillation of HOMO-LUMO gaps in finite-length armchair CNT. In this work, the tube length dependences of the HOMO-LUMO gaps in the finite-length armchair α-GNT were examined by means of the H ckel method and density functional theory (DFT). It was found that the HOMO-LUMO gaps in armchair α-GNT oscillate as functions of the tube length with the period of 3.
<Keywords:> Graphyne nanotube, Carbon nanotube, Algebraic structure count, Kekul structure, HOMO-LUMO gap
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0038/_article/-char/ja/
