Evaluation of Si/BC3 nanotube complex as anode materials for Li-ion battery - a DFT-D study

• Main Author: Kwan, Wai Yee.
• Other Authors: Su Haibin
• Format: Final Year Project
• Language: English
• Published: 2010
• Subjects: DRNTU::Engineering::Nanotechnology; DRNTU::Engineering::Materials
• Online Access: http://hdl.handle.net/10356/39436
• Institution: Nanyang Technological University

The possibility of Si/BC3 nanotube complex as potential anode materials for Li-ion battery was evaluated by first principles calculation based on density functional theory with dispersion correction (DFT-D). Li atom can adhere well on the inner and outer surfaces of BC3 nanotubes and the most stab...