Size dependent electronic band structures of beta- and gamma-graphyne nanotubes

作者：Kang, Baotao^*; Moon, Jong Hun; Lee, Jin Yong

来源：RSC Advances, 2015, 5(98): 80118-80121.

DOI：10.1039/c5ra12188d

• WALLED CARBON NANOTUBES
• MECHANICAL-PROPERTIES
• MOLECULES
• ENERGY
• GAPS
• C-60

In the present paper, density functional theory calculations have been implemented by using Dmol(3) to study the electronic band structures of beta-graphyne nanotubes (beta GyNTs) and gamma-graphyne nanotubes (gamma GyNTs). Our results found different GyNTs show diverse electronic band structures. All beta GyNTs have quite small band gaps without any correlation with tube size. Meanwhile, gamma GyNTs, no matter zigzag or armchair, exhibit semiconductor characteristics with oscillatory band gap ranging from 0.48 eV to 1.20 eV. Furthermore, based on the variation of band gap, both zigzag and armchair gamma GyNTs can be divided into two subgroups: 2m and 2m + 1 where n is a positive integer, following the order of 2m + 1 > 2m.

• 出版日期2015
• 单位济南大学