Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 19, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4878735
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Funding
- Bundesministerium fur Bildung und Forschung (BMBF)
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Stabilities and structures of beta- and alpha-Sn nanoparticles are studied using density functional theory. Results show that beta-Sn nanoparticles are more stable. For both phases of Sn, nanoparticles smaller than 1 nm (similar to 48 atoms) are amorphous and have a band gap between 0.4 and 0.7 eV. The formation of band gap is found to be due to amorphization. By increasing the size of Sn nanoparticles (1-2.4 nm), the degree of crystallization increases and the band gap decreases. In these cases, structures of the core of nanoparticles are bulk-like, but structures of surfaces on the faces undergo reconstruction. This study suggests a strong size dependence of electronic and atomic structures for Sn nanoparticle anodes in Li-ion batteries. (C) 2014 AIP Publishing LLC.
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