Abstract
We present electronic calculations on neutral, cationic, anionic and doubly ionized Mgn clusters for n≤13 and n=57, 69. Our studies employ Gaussian basis functions, treat exchange-correlation effects via the local spin density approximation (LDA), and use pseudopotentials. We investigate the size evolution of the bonding for neutral and charged clusters, and show that already around n=10 there are clear signs of a jellium type behavior, suggesting that within LDA neutral and charged clusters from n=10 have acquired several of the characteristic features of the metallic state. The transition from metastability to stability for doubly charged cations is also studied.
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© 1992 Springer Science+Business Media Dordrecht
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Reuse, F., Lopez, M.J., Khanna, S.N., De Coulon, V., Buttet, J. (1992). Structural and Electronic Properties of Neutral and Charged Mgn Clusters (n ≤ 13 and n = 57, 69). 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_29
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DOI: https://doi.org/10.1007/978-94-017-2645-0_29
Publisher Name: Springer, Dordrecht
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