Geometries and electronic properties of AunPdm (n=1-4, m =-1, 0, 1) clusters
Data(s) |
2003
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Resumo |
Possible conformers for AunPdm (n = 1-4, m = -1, 0, 1) clusters have been presented and studied by use of density functional theory. The results indicate that for n = 2, linear conformer with C-infinityv symmetry is the most stable for anion species, while for cation and neutral species, conformer with C-2v symmetry is the most stable. For n = 3, 4, conformers with C-2v symmetry (kite-shape) are energetically favored. The calculated electron affinities (EAs) and vertical detachment energies (VDEs) are in good agreement with experiments for n = 1-4. It is also interesting to note that for even n (n = 2, 4), the most stable conformers do not give the best agreement between calculated and experimental EA and VDE values, while for odd n (n = 3), the lowest energy conformer also gives the best agreement. The ionization potentials (IPs) of AunPd clusters are calculated as well. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Wu ZJ;Zhou SH;Shi JS;Zhang SY.Geometries and electronic properties of AunPdm (n=1-4, m =-1, 0, 1) clusters,CHEMICAL PHYSICS LETTERS ,2003,368(1-2):153-161 |
Palavras-Chave | #EFFECTIVE CORE POTENTIALS #PHOTOELECTRON-SPECTROSCOPY #MOLECULAR CALCULATIONS #TRANSITION #ANIONS #DIMERS #GOLD |
Tipo |
期刊论文 |