Comparative Theoretical Study of Carbon Nanotubes, BN Nanotubes and BC2N Nanotubes

• Main Authors: Tsai, Ming-Hua, 蔡明樺
• Other Authors: Wang, Bo-Cheng
• Format: Others
• Language: zh-TW
• Published: 1997
• Online Access: http://ndltd.ncl.edu.tw/handle/19602665999539284998

碩士 === 淡江大學 === 化學學系 === 85 === 　　In 1991, the carbon nanotubes haves been proposed by Iijima's research group in a plasma arc discharge apparatus. Then this numerous experimental and theoretical investigations of the nanotube structures and properties have been performed. Recently the single-layered nanotubes were predicted to be either metals or semiconductors depending on their structures. 　　The structure of BN nanotube, and BC3N nanotubes are similar to that of BN nanotube, which has zig-zag, coiled and toroidal structure. In this work, We used the semiempirical method(MNDO) and molecular mechanics (MM) to investigate the geometry optimized structure energy gap between HOMO and LUMO, and other physical properties of carbon nanotube, BN nanotubes and BC2N nanotubes with various helicities and radii, as well as study the pentagon-heptagon pairs on the nanotubes network.