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- W2024589028 abstract "A general approach to construct a model potential with parameters fitted to ab initio energy surfaces, including many-body nonadditive effects, developed in our previous works is applied to the Ag6 cluster. A molecular dynamics study of structural and dynamical properties of this cluster is performed using such a potential. Two new stable two-dimensional isomers with C2v and C2h symmetries are identified as local minima of the potential surface using the simulated quenching technique. An analysis of the thermal stability as a function of the cluster temperature reveals interesting features in the meltinglike transition of Ag6. A two-step isomerization phenomenon is observed: at temperatures around 300 K, the cluster structures fluctuate among two-dimensional isomers, at higher temperatures (500 K), fast transitions occur between two- and three-dimensional cluster configurations. The simulation was extended up to the cluster fragmentation which is observed through dimer evaporation." @default.
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- W2024589028 date "1998-08-08" @default.
- W2024589028 modified "2023-09-30" @default.
- W2024589028 title "Molecular dynamics study of the Ag6 cluster using an <i>ab initio</i> many-body model potential" @default.
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- W2024589028 doi "https://doi.org/10.1063/1.476851" @default.
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