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DFT study of electronic structure and geometry of neutral and anionic silver clusters
- Source :
-
Journal of Molecular Structure: THEOCHEM . Dec2003, Vol. 664-665, p291. 18p. - Publication Year :
- 2003
-
Abstract
- A comparative analysis of bond lengths <f>(re),</f> vertical detachment energies (VDE), excitation energies of neutral clusters with geometry of anions <f>(Te)</f> and vertical ionization potentials of neutral clusters <f>(IPv)</f> calculated within density functional theory (DFT) using different functionals with both effective core potential (ECP) and all-electron basis sets for silver clusters Agn, <f>n≤6,</f> have been carried out. DFT methods provide a good agreement between calculated and experimental data of some characteristics. The accurate prediction of all characteristics simultaneously can be achieved with all-electron DZVP basis set only. A new functional has been developed. It provides results close to experimental data using the moderate basis set. For anionic clusters Ag2–10−, the difference between calculations with this functional and experimental values of VDE and <f>Te</f> for the most stable isomers does not exceed 0.1 eV. Based on both total energy calculations and comparison of experimental and calculated photoelectron spectra, the structural assignment of clusters Ag7−, Ag9− and Ag10− has been made. The electronic structure and geometrical characteristics of the low-lying isomers has been studied. [Copyright &y& Elsevier]
- Subjects :
- *CHEMICAL bonds
*MICROCLUSTERS
*PHOTOELECTRONS
*IONIZATION (Atomic physics)
Subjects
Details
- Language :
- English
- ISSN :
- 01661280
- Volume :
- 664-665
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Structure: THEOCHEM
- Publication Type :
- Academic Journal
- Accession number :
- 11572151
- Full Text :
- https://doi.org/10.1016/j.theochem.2003.10.003