The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density
International Journal of Computational and Theoretical Chemistry
Volume 3, Issue 3-1, May 2015, Pages: 1-18
Received: Feb. 28, 2015;
Accepted: Mar. 1, 2015;
Published: Mar. 10, 2015
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Mariana Virginia Popa, Electronic and Telecomunication, Autonomous University of the Hidalgo State, Mexico; Regularización 2000, C/Dr. Agustin Torres Cravioto 102B, col. Doctores, Pachuca, Hidalgo, Mexico
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In this work I calculated the optimization geometry of AgxSiy clusters with PBE/LANL2DZ level of theorie and I plot the molecular orbitals and SCF density. For the proprieties of clusters I claculated the electronegativity for employed the results in the chemical reaction. The HOMO and LUMO for neutral clusters are very different that anion and cation and not all atoms are greater density of electron. The SCF density in the structure of cluster are sferical density. The 8.36 and 7.26 eV are the mayor values obtained for the electronegativity.
AgxSiy Clusters, Electronic Proprieties, HOMO and LUMO, Electronegativity
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Mariana Virginia Popa,
The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density, International Journal of Computational and Theoretical Chemistry. Special Issue: Electronic Proprieties in Computational Chemistry.
Vol. 3, No. 3-1,
2015, pp. 1-18.
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