Armchair α-Graphyne NanotubeのHOMO-LUMO Gapのチューブ長依存性

抄録

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 Hückel 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.