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Proceedings Paper

Mn5: high-spin structures and energetics
Author(s): J. Ulises Reveles; D. D. Shillady; C. Trindle
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Paper Abstract

We characterize the geometry and electronic structure of isomers of the five atom Manganese cluster for its highest spin state, multiplicity 26. DFT calculations with various functionals and basis sets. The lowest energy form is either a D3h symmetric trigonal bipyramid or disphenoid C2v structure which can be considered a distorted trigonal bipyramid. The regular pentagon (D5h) is higher in energy but occupies a shallow relative minimum on the potential surface. The lowest energy square pyramid (C4v) is a saddle point; it spontaneously rearranges to the bisphenoid structure or the trigonal bipyramid very similar in energy. Analysis of the wave functions shows that the clusters can be considered distinct and weakly bound atoms with stabilization derived from interatomic charge-transfer interactions. Dispersion attraction seem to play a lesser role. The clusters have moderate static polarizabilities α but large first hyperpolarizabilities β, comparable with the reference system para-nitro aniline. Dynamic polarizabilities for an exciting frequency of 0.1 atomic units (wavelength 450 nm) are higher still.

Paper Details

Date Published: 21 December 2016
PDF: 15 pages
Proc. SPIE 10174, International Symposium on Clusters and Nanomaterials, 1017406 (21 December 2016); doi: 10.1117/12.2230061
Show Author Affiliations
J. Ulises Reveles, Virginia Commonwealth Univ. (United States)
D. D. Shillady, Virginia Commonwealth Univ. (United States)
C. Trindle, Univ. of Virginia (United States)


Published in SPIE Proceedings Vol. 10174:
International Symposium on Clusters and Nanomaterials
Puru Jena; Anil K. Kandalam, Editor(s)

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