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Milan Z. Milovanović and Stanka V. Jerosimić Theoretical investigation of geometry and stability of small lithium-iodide LinI (n = 2–6) clusters International Journal of Quantum Chemistry 114

Version of Record online: 16 SEP 2013 | DOI: 10.1002/qua.24542

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Clusters are a significant bridge in the understanding of properties of matter in its transition from atoms/molecules to bulk matter. Practical applications of lithium-based clusters include effects in lithium-based batteries. This article presents the structural, electronic, and thermodynamic characteristics of Iodine-doped lithium clusters LinI (n = 1–6). Changes in bonding and properties are systematically investigated as the clusters grow. Interesting differences from pure lithium clusters are discovered.

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