Electronic Structure of Single-walled Carbon Nanotubes under Tensile Deformation

• Published in: Nihon Kikai Gakkai rombunshuu. A hen Vol. 70; no. 693; pp. 678 - 683
• Main Authors: OGAWA, Ayumi, SHIBUTANI, Yoji, OGATA, Shigenobu
• Format: Journal Article
• Language: Japanese
• Published: The Japan Society of Mechanical Engineers 2004
• Subjects: Band Gap; Carbon Nanotube; Computational Mechanics; Density Functional Theory; Molecular Dynamics; Structural Analysis; Structural Reliability; Tight-Binding; Uniaxial Deformation
• ISSN: 0387-5008; 1884-8338; 1884-8338
• DOI: 10.1299/kikaia.70.678

Electronic states of single wall carbon nanotubes (SWNTs) under uniaxial deformation are analyzed using the tight-binding and first principle calculations. It is known as a curious and applicable phenomenon that the band gap drastically changes according to chiral vector which characterizes the geometric property of the SWNT. There are a few studies that have treated coupled behavior between mechanical and electronic properties. Most of the previous works have been determined the deformed atomistic structure by an empirical potential and then performed band analyses. This step-by-step process may have a possibility of making an error due to lack of transferability of the empirical potential at highly deformed state. In this study, in order to estimate electronic structure change more accurately, we used a tight-binding representation parameterized by Wang and et al. to relax the atomistic structure and estimate band gap simultaneously. We also performed more reliable first principle density functional calculations for the same models and estimated reliability of the tight-binding method.