Communication: Nanosize-induced restructuring of Sn nanoparticles

Stabilities and structures of β- and α-Sn nanoparticles are studied using density functional theory. Results show that β-Sn nanoparticles are more stable. For both phases of Sn, nanoparticles smaller than 1 nm (~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.