Effects of Modeling Method on Prediction of Electronic Properties of Carbon Nantobues and Silicon Nanotubes
Authors
Shuang Xu, Wu-Gui Jiang, Qiu-Wei Fu, Ren-Zhi Zhong, Min Wei
Corresponding Author
Shuang Xu
Available Online May 2015.
- DOI
- 10.2991/ipemec-15.2015.160How to use a DOI?
- Keywords
- Armchair DOS HOMO-LUMO Electronic properties DFT
- Abstract
Based on the density functional theory (DFT), we predict electronic properties of the non-periodic structure and the periodic structure of carbon nanotubes (CNTs) and silicon nanotubes (SiNTs). In the simulation process, we studied how to increase the length of nanotubes or add H atoms to dangling bond to describe the feasibility of the non-periodic structure. The results show that, for the non-periodic structure of CNTs, compared with only increasing the length of the nanotubes, the simulation result of adding H atoms to dangling bond is better. For the non-periodic structure of SiNTs, the simulation result of increasing the length is more reasonable.
- Copyright
- © 2015, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Shuang Xu AU - Wu-Gui Jiang AU - Qiu-Wei Fu AU - Ren-Zhi Zhong AU - Min Wei PY - 2015/05 DA - 2015/05 TI - Effects of Modeling Method on Prediction of Electronic Properties of Carbon Nantobues and Silicon Nanotubes BT - Proceedings of the 2015 International Power, Electronics and Materials Engineering Conference PB - Atlantis Press SP - 868 EP - 872 SN - 2352-5401 UR - https://doi.org/10.2991/ipemec-15.2015.160 DO - 10.2991/ipemec-15.2015.160 ID - Xu2015/05 ER -