Pietro Ballone, Wanda Andreoni, et al.
Physical Review Letters
We present extensive molecular-dynamics simulations of small gold particles of N=100900 atoms. We use a many-body interatomic potential of proven accuracy for gold surfaces. Structural properties are determined with various annealing strategies. Our results provide for the first time a microscopic description of the melting transition of metal clusters, revealing in particular the formation of a liquid skin as precursor effect for N>350. The experimentally observed sharp decrease of the melting temperature with decreasing size is recovered. Implications for larger sizes, as well as for other metals, are discussed. © 1991 The American Physical Society.
Pietro Ballone, Wanda Andreoni, et al.
Physical Review Letters
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International Journal of Quantum Chemistry
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Science
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