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Gilmour, J.; Gaston, N.
44th annual condensed matter and materials meeting. Program and abstracts2020
44th annual condensed matter and materials meeting. Program and abstracts2020
AbstractAbstract
[en] Full text: Superatomic clusters have long attracted interest in the fields of solid-state chemistry, materials science and condensed matter physics owing to their similarities to individual atoms. However, transition metals are generally treated as if they are purely magnetic dopants in these systems, unable to have their d-electrons meaningfully contribute to the formation of superatomic states. Here we demonstrate that this is not the case, illustrating that the lower the group of a transition metal and the higher its period, the more likely it is for its outermost d-electrons to delocalize, as is demonstrated in Fig 1. Using density functional theory methods, the electronic structure of a selection of 8, 20 and 40 valence electron clusters has been explored and their global structure characterised for a range of exchange correlation functionals. This work reinforces the contextual nature of transition metals within the superatomic framework and provides room for the development of new materials. (author)
Source
Brydon, Philip (ed.) (University of Otago, Dunedin (New Zealand)); Söhnel, Tilo; Mallett, Ben (University of Auckland, (New Zealand)) (eds.); Australian Institute of Physics, East Melbourne, VIC (Australia); 92 p; Feb 2020; p. 65; Wagga 2020: 44. Annual condensed matter and materials meeting; Rotorua (New Zealand); 4-7 Feb 2020; Available online from: https://aip.org.au/annual-cmm-meetings/; Abstract only, full text entered in this record, 1 fig.
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