The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters
International Journal of Computational and Theoretical Chemistry
Volume 3, Issue 3-1, May 2015, Pages: 19-35
Received: Feb. 28, 2015;
Accepted: Mar. 1, 2015;
Published: Mar. 10, 2015
Views 2985 Downloads 164
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
Follow on us
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.
AgxSiy clusters, Electronic Proprieties, Biding Energy, Electron Affinity and Ionization Potentials
To cite this article
Mariana Virginia Popa,
The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters, International Journal of Computational and Theoretical Chemistry. Special Issue: Electronic Proprieties in Computational Chemistry.
Vol. 3, No. 3-1,
2015, pp. 19-35.
G. Ortiz and P. Ballone, Phys. Rev., B 43, 1991, 6376; 44, 1991, pp. 5881.
G. Ortiz, Phys. Rev., B 45, 11, 1992, pp. 328.
J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 1996, pp. 3865.
G. B. Bacskay, Chem. Phys. , 1981, 61, pp. 385.
Mariana V. Popa, International Journal of Computational and Theoretical Chemistry, 2014, 2(6), pp. 46.
C.E. Moore, Atomic energy levels, NSRDS-NBS Circular No. 467, USGPO, Washington, pp. 1949.