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Issue 2, 2020
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On the influence of exact exchange on transition metal superatoms

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Abstract

The electronic structure of A7C (A = Hg, Pd, V, Cr, Mn, Fe, Ni, Cu; C = 0, ±1, ±2) clusters has been determined using density functional theory methods. The A7C (A = Hg, Pd, Cr, Cu; C = 0, ±1, ±2) clusters all conform to the existing superatomic model, with a sufficiently stabilised local structure to prevent perturbation upon the introduction of exact exchange to the exchange correlation functional. For the A7C (A = Mn, Fe, Ni; C = 0, ±1, ±2) clusters the incorporation of exact exchange separates the atomic s- and d-electrons, leading to a net increase in the number of superatomic electrons. Conversely the incorporation of exact exchange into the exchange correlation functional decreases the number of superatomic electrons for the V7C (C = 0, ±1, ±2) clusters, owing to the radial extension of the d-orbitals influencing their ability to contribute into superatomic shells.

Graphical abstract: On the influence of exact exchange on transition metal superatoms

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Article information


Submitted
30 Jul 2019
Accepted
25 Nov 2019
First published
28 Nov 2019

Phys. Chem. Chem. Phys., 2020,22, 772-780
Article type
Paper

On the influence of exact exchange on transition metal superatoms

J. T. A. Gilmour and N. Gaston, Phys. Chem. Chem. Phys., 2020, 22, 772
DOI: 10.1039/C9CP04229F

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