The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters
Issue:
Volume 3, Issue 3-1, May 2015
Pages:
19-35
Received:
28 February 2015
Accepted:
1 March 2015
Published:
10 March 2015
Abstract: En this paper are presented the theorics work for clarify the structure of all cluster which levels of theory describe better the propriety of the AgxSiy cluster. For AgxSiy are reach different value of the bond, ionization potentials and frequencies, electron affinities and biding energy method employed ab initio and relativystic bases. Are optimization with PBE/LANL2DZ level of theorie. I employed relativistic LANL2DZ bases in this work and PBE functional of exchenge and coreletion Perdew-Burke-Ernzerhof who employed the GCA(Genaralizad Gradient Approximation), this are better for the energy, and different energy structurale.
Abstract: En this paper are presented the theorics work for clarify the structure of all cluster which levels of theory describe better the propriety of the AgxSiy cluster. For AgxSiy are reach different value of the bond, ionization potentials and frequencies, electron affinities and biding energy method employed ab initio and relativystic bases. Are optimi...
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The Electronic Properties of the Silver Clusters in Gas Phase and Water
Issue:
Volume 3, Issue 3-1, May 2015
Pages:
36-57
Received:
4 March 2015
Accepted:
4 March 2015
Published:
10 March 2015
Abstract: En this article are presented the theorics work for clarify the structure of all silver cluster in gas phase and water and are compareted the results with experimental data for see which levels of theory describe better the propriety of the silver cluster. Are calculated different value of the bond, ionization potentials and frequencies, electron affinities and binding energy method employed ab initio and relativystic bases. Are optimization with the following levels of theorie: HF/LANL1MB, HF/LANL2MB, HF/LANL2DZ, B3LYP/LANL1MB, B3LYP/LANL2MB, B3LYP/LANL2DZ, MP2/LANL2DZ, DFT/PBE/SDD and DFT/PBE/3-21G**.
Abstract: En this article are presented the theorics work for clarify the structure of all silver cluster in gas phase and water and are compareted the results with experimental data for see which levels of theory describe better the propriety of the silver cluster. Are calculated different value of the bond, ionization potentials and frequencies, electron a...
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