Supporting Information

Evaluation of Sn Nanowire Encapsulated Carbon

Nanotube for Li-ion Battery Anode by DFT

Calculations

Man-Fai Ng, Jianwei Zheng, Ping Wu*

Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632,

Singapore

Figure S1. Interaction energies as functions of the chiralities of CNT for two SnNW@CNT systems
with the SnNW located at different initial positions. An enlarged figure is shown. Black square and red
circle curves represent the SnNW located at the centre and 3.8 Å from the CNT side wall before
optimization, respectively (inset).

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Figure S2. Density-of-states of CNT(15,0), zigzag SnNW@CNT(15,0) and zigzag SnNW. The Fermi
level is set at 0 eV.

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Table S1. Energy Barriers of the Defects in the Presence and Absence of the SnNW.

Defect Energy barrier in the Energy barrier in the Energy

presence of SnNW (eV) absence of SnNW (eV) difference (eV)

Hexagon 9.49 9.50 ~0.01

Heptagon 3.95 3.96 ~0.01
Octagon 2.11 2.12 ~0.01
Nonagon 0.38 0.38 <0.01