Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg n 0, ± 1, n = 1-7

Kaining Duanmu, Orlando Roberto-Neto, Francisco B.C. Machado, Jared A. Hansen, Jun Shen, Piotr Piecuch, Donald G Truhlar

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Abstract

Equilibrium geometries, binding energies, adiabatic ionization potentials, and adiabatic electron affinities for neutral and singly charged magnesium clusters, Mgn0, ± 1, n = 1-7, have been computed using 39 exchange-correlation (XC) functionals in Kohn-Sham density functional theory and several coupled-cluster methods with single, double, and triple excitations, including CCSD(T) for all species, CCSD(2)T and CR-CC(2,3) for species with n = 1-3, and CCSDt, CC(t;3), and CCSDT for species with n = 1 and 2. We have used augmented polarized-valence and polarized-core-valence correlation-consistent basis sets. We have found that the geometry and binding energy of the weakly bound Mg2 dimer requires a robust treatment of connected triple excitations, represented in this work by the CR-CC(2,3), CC(t;3), and full CCSDT methods, which are more accurate than the popular quasi-perturbative CCSD(T) approximation, but CCSD(T) is sufficiently accurate to be applied to other Mg clusters. We have also demonstrated that for all Mg clusters examined in this study, hybrid XC functionals generally have higher accuracy than local ones, with PW6B95, SOGGA11-X, M11, and PWB6K being the most accurate, both for the geometries and for the binding energies, ionization potentials, and electron-detachment energies.

Original languageEnglish (US)
Pages (from-to)13275-13286
Number of pages12
JournalJournal of Physical Chemistry C
Volume120
Issue number24
DOIs
StatePublished - Jun 23 2016

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Electron affinity
Ionization potential
metal clusters
electron affinity
Binding energy
ionization potentials
binding energy
Metals
Geometry
geometry
functionals
valence
Dimers
Magnesium
Density functional theory
detachment
excitation
magnesium
Electrons
dimers

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Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters : Mg n 0, ± 1, n = 1-7. / Duanmu, Kaining; Roberto-Neto, Orlando; Machado, Francisco B.C.; Hansen, Jared A.; Shen, Jun; Piecuch, Piotr; Truhlar, Donald G.

In: Journal of Physical Chemistry C, Vol. 120, No. 24, 23.06.2016, p. 13275-13286.

Research output: Contribution to journalArticle

Duanmu, Kaining ; Roberto-Neto, Orlando ; Machado, Francisco B.C. ; Hansen, Jared A. ; Shen, Jun ; Piecuch, Piotr ; Truhlar, Donald G. / Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters : Mg n 0, ± 1, n = 1-7. In: Journal of Physical Chemistry C. 2016 ; Vol. 120, No. 24. pp. 13275-13286.
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