Paolo Giannozzi, Wanda Andreoni
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.
Paolo Giannozzi, Wanda Andreoni
Physical Review Letters
Elena Tornaghi, Wanda Andreoni, et al.
Chemical Physics Letters
Isabelle Moullet, Wanda Andreoni, et al.
Surface Science
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J. Comput. Aided Mol. Des.