Jump to main content
Jump to site search


On the influence of exact exchange on transition metal superatoms

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 nett 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.

Back to tab navigation

Publication details

The article was received on 30 Jul 2019, accepted on 25 Nov 2019 and first published on 28 Nov 2019


Article type: Paper
DOI: 10.1039/C9CP04229F
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

  •   Request permissions

    On the influence of exact exchange on transition metal superatoms

    J. T. A. Gilmour and N. Gaston, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP04229F

Search articles by author

Spotlight

Advertisements