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DFT study of electronic structure and geometry of anionic copper clusters
- Source :
-
Journal of Molecular Structure: THEOCHEM . Jul2004, Vol. 681 Issue 1-3, p169-176. 8p. - Publication Year :
- 2004
-
Abstract
- Calculations of equilibrium geometry, vertical detachment energies (VDE) and transition energies <f>(Te)</f> from the electronic ground state to excited states of Cu<f>n</f>- clusters <f>(n=2–10)</f> have been carried out within DFT model with the new functional developed recently [J. Mol. Struct. (Theochem) 664–665 (2003) 291]. The results of calculations have been compared with observed photoelectron spectra (PHES). The method provides a good agreement between calculations and experiment. For anionic Cu2–10- clusters, the difference between calculated and experimental values of VDE and <f>Te</f> for the most stable isomers does not exceed 0.21 eV. The assignment of previously unknown Cu6-, Cu8-, Cu9- and Cu10- structures has been made by both total energy calculations and comparison of experimental and calculated PHES. The electronic sructure, geometry and energetic characteristics of low-lying isomers have been studied. [Copyright &y& Elsevier]
- Subjects :
- *ELECTRONIC structure
*MICROCLUSTERS
*COPPER
*ADDITION polymerization
Subjects
Details
- Language :
- English
- ISSN :
- 01661280
- Volume :
- 681
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Structure: THEOCHEM
- Publication Type :
- Academic Journal
- Accession number :
- 13955900
- Full Text :
- https://doi.org/10.1016/j.theochem.2004.05.017