Abstract
We use molecular dynamics with a semiempirical quantum chemistry model at a Hartree level of approximation to predict the structure of Aln clusters. The relative simplicity of this model allows us to relax up to few hundred atoms. We find that icosahedral and cube-octahedral symmetries are almost degenerate, but that for the cases where we performed annealing, deeper minima exist without symmetry.
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© 1992 Springer Science+Business Media Dordrecht
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Debiaggi, S., Caro, A. (1992). Structure and Dynamics of Intermediate Size Aluminium Clusters. In: Jena, P., Khanna, S.N., Rao, B.K. (eds) Physics and Chemistry of Finite Systems: From Clusters to Crystals. NATO ASI Series, vol 374. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-2645-0_46
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DOI: https://doi.org/10.1007/978-94-017-2645-0_46
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-017-2647-4
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