ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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. © 1998 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.476851
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