Density Functional Calculation of the Structure and Electronic Properties of CunOn (n = 1−8) Clusters
| Autor: | Barry Dellinger, Gyun-Tack Bae, Randall W. Hall |
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| Rok vydání: | 2011 |
| Předmět: |
Models
Molecular Copper oxide Molecular Structure Chemistry Cluster chemistry Ab initio chemistry.chemical_element Electrons Copper Article Condensed Matter::Materials Science chemistry.chemical_compound Models Chemical Density functional calculation Physics::Atomic and Molecular Clusters Physical chemistry Physics::Chemical Physics Physical and Theoretical Chemistry Ionization energy Atomic physics Electronic properties Metal clusters |
| Zdroj: | The Journal of Physical Chemistry A. 115:2087-2095 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/jp104177q |
| Popis: | Ab initio simulations and calculations were used to study the structures and stabilities of copper oxide clusters, Cu n O n (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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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