Abstract
The computational investigation of nanoparticles and especially those of actinides is still a challenge. Due to the sheer number of atoms to be treated, approximations have to be employed in electronic structure calculations. The approximations required in the special case of actinide(oxide) nanoparticles, the motivation/reasoning behind the approximations, and the accuracy of results are discussed. An example of a structure of a (Th147O292)4+ model cluster calculation reveals trends in Th–O bond distances, which compare well to recent experiments.
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Schimmelpfennig, B. (2011). From Molecules to Nanoparticles: A Computational Chemist’s Point of View. In: Kalmykov, S., Denecke, M. (eds) Actinide Nanoparticle Research. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-11432-8_7
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DOI: https://doi.org/10.1007/978-3-642-11432-8_7
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