Cu and Ag as one-valence-electron atoms: Pseudopotential CI results for CuO and AgO

Igel, G.; Wedig, Ulrich; Dolg, Michael; Fuentealba, Patricio; Preuß, H.; Stoll, Hermann; Frey, Reinhard

doi:10.1063/1.447945

Cited by 45 publications

(20 citation statements)

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“…The structures and electronic properties of copper oxide clusters have been examined experimentally . Recently, the structures and electronic properties of Cu n O n clusters with n = 1–8 have been studied using ab initio Monte Carlo (MC) simulations and density functional theory (DFT) calculations .…”

Section: Introductionmentioning

confidence: 99%

Structures and Electronic Properties of Cu₃O_n (n = 1–6) Clusters using ab initio Monte Carlo Simulations

Bae

2016

Bulletin Korean Chem Soc

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We studied the structures and electronic properties of copper oxide clusters, Cu 3 O n (n = 1-6), using ab initio Monte Carlo simulations and density functional theory calculations. All lowest energy structures of neutral and charged Cu 3 O n clusters with n = 1-6 are optimized with the B3LYP functional and LANL2DZ basis set. We found that the lowest energy structures of neutral and charged Cu 3 O n (n = 1-6) clusters are planar or near-planar. Selected electronic properties including atomization energies, ionization energies, electron affinities, second difference in energies, HOMO-LUMO gaps, and Bader charges are calculated and examined for each n. We concluded that the Cu 3 O 3 cluster is the first ring structure and the most stable structure.

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Section: Introductionmentioning

confidence: 99%

Structures and Electronic Properties of Cu₃O_n (n = 1–6) Clusters using ab initio Monte Carlo Simulations

Bae

2016

Bulletin Korean Chem Soc

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“…Gaussian16 Revision B.01, 26 Orca 4.1.1, 27,28 and PerturbNC. 29 We considered the BP86 (GGA-type) [30][31][32][33] exchange-correlation functional and the effective core potential MWB28 with a basis set for Mo [34][35][36][37][38][39][40][41][42][43][44][45][46][47] ; while for N, C, O, and H atoms, we used the 6-31 + G(d) basis set. [48][49][50][51][52][53][54][55][56][57][58][59] Besides, we set up a net charge equals +1, and a spin-multiplicity equals 2.…”

Section: Methodsmentioning

confidence: 99%

The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal‐organic Mo‐Oxo catalyst

Martínez-Araya

Morell

2021

J Comput Chem

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Some Mo‐oxo complexes bearing pyridine rings have the capability for dihydrogen production from water. However, energy barrier and overall energy vary depending on the effect exerted by several substituent groups located at different positions around one or more pyridine rings which are ligands of these compounds. Based on the Karunadasa and coworkers investigation where the para‐position was experimentally tested in compounds derivatised from the 2,6‐bis[1,1‐bis(2‐pyridil)ethyl]‐pyridine oxo‐molybdenum complex synthesized (Karunadasa et al., Nature, 2010, 464, 1329), we tested the combined effect of electron‐withdrawing and electron‐donating groups simulated as perturbations represented by point‐charges. Then, we used the density polarization concept, δρ(r), a local reactivity descriptor corresponding to the partially integrated linear response function, χ(r, r′) (a non‐local reactivity descriptor), which is able to reveal different displacements of π‐electrons on molecular structures. We perturbed the para‐positions in the pentadentate ligand 2,6‐bis[1,1‐bis(2‐pyridil)ethyl]‐pyridine in the Mo‐based complex by means of point‐charges. They were located in three different configurations of the organic ligand (trans, geminal, and cis) which could help to explain energy barriers and overall energy of reactions catalyzed by this type of Mo‐complexes. Our results indicate that the trans configuration of point‐charges induces the most amount of fraction of electron shifted on the complex. A Mo‐based complex bearing the same trans configuration for electron‐withdrawing and electron‐donating substituent groups (cyano and amino, respectively), leads to a kinetically more favorable H2 release than the cis or geminal configuration of the substituent groups aforementioned.

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“…Several experimental 1-8 and theoretical [9][10][11][12][13] investigations have reported bond lengths, vibrational frequencies, spinorbit splittings, and term energies for the neutral ground state and several electronic excited states. Most of the experimental investigations 1,2,4 -8 report spectroscopic constants for the 2 ⌸ i ground state of AgO.…”

Section: Notesmentioning

confidence: 99%

On the photoelectron spectrum of AgO−

Andrews

Gianola

Lineberger

2002

The Journal of Chemical Physics

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Cu and Ag as one-valence-electron atoms: Pseudopotential CI results for CuO and AgO

Cited by 45 publications

References 20 publications

Structures and Electronic Properties of Cu₃O_n (n = 1–6) Clusters using ab initio Monte Carlo Simulations

Structures and Electronic Properties of Cu₃O_n (n = 1–6) Clusters using ab initio Monte Carlo Simulations

The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal‐organic Mo‐Oxo catalyst

On the photoelectron spectrum of AgO−

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Cu and Ag as one-valence-electron atoms: Pseudopotential CI results for CuO and AgO

Cited by 45 publications

References 20 publications

Structures and Electronic Properties of Cu3On (n = 1–6) Clusters using ab initio Monte Carlo Simulations

Structures and Electronic Properties of Cu3On (n = 1–6) Clusters using ab initio Monte Carlo Simulations

The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal‐organic Mo‐Oxo catalyst

On the photoelectron spectrum of AgO−

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Structures and Electronic Properties of Cu₃O_n (n = 1–6) Clusters using ab initio Monte Carlo Simulations

Structures and Electronic Properties of Cu₃O_n (n = 1–6) Clusters using ab initio Monte Carlo Simulations