Structural transition of Si clusters and their thermodynamics

Abstract The lowest energy structures of Si n clusters up to 21 atoms are optimized with a genetic algorithm (GA) and density functional theory (DFT) with generalized gradient approximation (GGA). The structural transition from prolate cage-based structures to near-spherical configurations is found at n =17. Remarkable different melting behaviors of silicon clusters are obtained between those in prolate structures and near-spherical geometries. The structural transformation of near-spherical clusters is observed in the melting process. Two possible melting processes are proposed: near-spherical → prolate → subunits → molten and near-spherical → prolate → molten oblate.

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