Structures, Rugged Energetic Landscapes, and Nanothermodynamics of Aln (2 ≤ n ≤ 65) Particles

Metal nanoparticles are important in several emerging technologies, but their size-selected thermodynamic properties are hard to obtain from experiment. We have characterized the energetic and structural properties of unsupported neutral Aln (2 ≤ n ≤ 65) particles (clusters and nanoparticles) via molecular dynamics quenching simulations with a recently validated many-body analytic potential. For each particle size (n), the global minimum-energy structure, the distribution of the local energy minima, and the finite-temperature thermodynamics have been calculated, the latter by evaluating ∼100 000 rovibrational partition functions for the low-energy isomers of the various particles. This analysis demonstrates that the dominant structures of clusters and nanoparticles depend on temperature as well as particle size and that one must consider statistical mechanics as well as electronic structure in determining the dominant structures, stabilities, and properties of nanoparticles. As a particularly dramatic exa...

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