Reactive sites for chiral selective growth of single-walled carbon nanotubes: a DFT study of Ni55–Cn complexes

• Main Authors: Wang, Qiang, Wang, Hong, Wei, Li, Yang, Shuo-Wang, Chen, Yuan
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Science::Chemistry::Physical chemistry
• Online Access: https://hdl.handle.net/10356/98327; http://hdl.handle.net/10220/17121
• Institution: Nanyang Technological University

The physical and electronic properties of single-walled carbon nanotubes (SWCNTs) are determined by their chirality. The chirality selection mechanism in SWCNT growth is not fully understood. In this study, the interaction between near-armchair (n,5), where n = 6, 7, 8, and 9, zigzag (9,0), and armc...