Abstract
We have investigated the ground state geometries of aluminum doped sodium clusters Na n Al, (n=l,10) using ab initio molecular dynamics method. Our results show an early appearance of three dimensional ground state geometries and it is observed that for n ≥ 6 the A1 atom gets trapped inside the Na cage. The stability of these clusters has been examined from the systematic analysis of energetics. This indicates Na 5Al and Na 7 Al having 8 and 10 valence electrons respectively, to be the most stable clusters.
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© 1998 Springer-Verlag Berlin Heidelberg
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Kanhere, D.G., Dhavale, A., Shah, V. (1998). Ab-initio Molecular Dynamics Study of Impurity in Metal Clusters : Na n Al (n=l−10). In: Kumar, V., Sengupta, S., Raj, B. (eds) Frontiers in Materials Modelling and Design. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-80478-6_20
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DOI: https://doi.org/10.1007/978-3-642-80478-6_20
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