Evaluation of Si/BC3 nanotube complex as anode materials for Li-ion battery - a DFT-D study
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...
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| Format: | Final Year Project (FYP) |
| Language: | English |
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2010
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| Online Access: | http://hdl.handle.net/10356/39436 |