Structural and electronic properties of small CuOm clusters

Pouillon, Yann; Massobrio, Carlo

doi:10.1016/j.apsusc.2003.11.045

Cited by 12 publications

(9 citation statements)

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“…29 CuO m (m = 1-6) clusters were conducted using DFT calculations. 30 In this article, the structures and electronic properties of neutral and charged copper oxide clusters, Cu 3 O n (n = 1-6), have been investigated using ab initio MC simulations and DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

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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%

“…Neutral and negatively charged CuO 6 clusters have been investigated using DFT and a plane‐wave approach . CuO m ( m = 1–6) clusters were conducted using 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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“…Experimental − and computational ,− studies exist for some small copper oxide clusters. Three isomers have been suggested as possible structures for CuO 2 : bent CuOO (bent, C s ), linear OCuO, and C 2 v OCuO.…”

Section: Introductionmentioning

confidence: 99%

“…Estimates of the relevant cluster sizes range from a micrometer down to just a few metal atoms; therefore, this work studies the structures and energetics of small copper oxide clusters as a first step toward understanding the interactions between metal oxides and free radicals. Experimental 14-24 and computational 21,[25][26][27][28][29][30][31][32][33][34][35][36][37][38][39] studies exist for some small copper oxide clusters. Three isomers have been suggested as possible structures for CuO 2 : 20 bent CuOO (bent, C s ), linear OCuO, and C 2v OCuO.…”

Section: ' Introductionmentioning

confidence: 99%

Density Functional Calculation of the Structure and Electronic Properties of Cu_nO_n (n = 1−8) Clusters

2011

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Ab initio simulations and calculations were used to study the structures and stabilities of copper oxide clusters, CunOn (n=1-8). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. For n ≥ 4, the clusters are nonplanar. Selected electronic properties including atomization energies, ionization energies, electron affinities, and Bader charges were calculated and examined as a function of n.

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“…3,25 Theoretical calculations found that the planar (O 2 )CuO structure with a side-on bonded O 2 ligand is more stable than the copper ozonide isomer. [25][26][27][28][29] Stable structures of the CuO 4 species have also been the subject of several studies. Photoelectron spectroscopic results indicate that two CuO 4 isomers coexist in the gas phase, that is, a bisdioxygen complex and a copper dioxide-dioxygen complex.…”

Section: Introductionmentioning

confidence: 99%

Formation and characterization of the CuO5, CuO4 and CuO4− complexes in solid argon

Gong

Zhou

2009

Phys. Chem. Chem. Phys.

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Matrix isolation infrared spectra and quantum chemical calculations of the copper dioxygen/ozonide complexes, CuO(5), CuO(4) and CuO(4)(-) are reported. These oxygen-rich species were prepared by reactions of laser-evaporated copper atoms with dioxygen or ozone in solid argon. The CuO(5) complex was determined to be a superoxo copper ozonide complex, in which both the superoxo and ozonide ligands are side-on bonded to the copper center. It was predicted to have a (4)A(1) ground state with planar C(2v) symmetry. Besides CuO(5), the previously observed CuO(4) complex and a new CuO(4)(-) anion were also formed. The CuO(4) complex was characterized to be a side-on bonded copper disuperoxide complex, which has a (4)B(2u) ground state with planar D(2h) symmetry. The CuO(4)(-) anion was characterized to be a disuperoxide complex with both superoxide ligands coordinated to the Cu center in an end-on fashion having a (3)A(u) ground state with planar C(2h) symmetry.

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Structural and electronic properties of small CuOm clusters

Cited by 12 publications

References 45 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

Density Functional Calculation of the Structure and Electronic Properties of Cu_nO_n (n = 1−8) Clusters

Formation and characterization of the CuO5, CuO4 and CuO4− complexes in solid argon

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Structural and electronic properties of small CuOm clusters

Cited by 12 publications

References 45 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

Density Functional Calculation of the Structure and Electronic Properties of CunOn (n = 1−8) Clusters

Formation and characterization of the CuO5, CuO4 and CuO4− complexes in solid argon

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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

Density Functional Calculation of the Structure and Electronic Properties of Cu_nO_n (n = 1−8) Clusters