International Journal of Computational and Theoretical Chemistry

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The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters

Received: 28 February 2015    Accepted: 01 March 2015    Published: 10 March 2015
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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.

DOI 10.11648/j.ijctc.s.2015030301.12
Published in International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 3-1, May 2015)

This article belongs to the Special Issue Electronic Proprieties in Computational Chemistry

Page(s) 19-35
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

AgxSiy clusters, Electronic Proprieties, Biding Energy, Electron Affinity and Ionization Potentials

References
[1] G. Ortiz and P. Ballone, Phys. Rev., B 43, 1991, 6376; 44, 1991, pp. 5881.
[2] G. Ortiz, Phys. Rev., B 45, 11, 1992, pp. 328.
[3] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 1996, pp. 3865.
[4] G. B. Bacskay, Chem. Phys. , 1981, 61, pp. 385.
[5] Mariana V. Popa, International Journal of Computational and Theoretical Chemistry, 2014, 2(6), pp. 46.
[6] C.E. Moore, Atomic energy levels, NSRDS-NBS Circular No. 467, USGPO, Washington, pp. 1949.
Author Information
  • 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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    Mariana Virginia Popa. (2015). The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters. International Journal of Computational and Theoretical Chemistry, 3(3-1), 19-35. https://doi.org/10.11648/j.ijctc.s.2015030301.12

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    ACS Style

    Mariana Virginia Popa. The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters. Int. J. Comput. Theor. Chem. 2015, 3(3-1), 19-35. doi: 10.11648/j.ijctc.s.2015030301.12

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    AMA Style

    Mariana Virginia Popa. The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters. Int J Comput Theor Chem. 2015;3(3-1):19-35. doi: 10.11648/j.ijctc.s.2015030301.12

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  • @article{10.11648/j.ijctc.s.2015030301.12,
      author = {Mariana Virginia Popa},
      title = {The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {3},
      number = {3-1},
      pages = {19-35},
      doi = {10.11648/j.ijctc.s.2015030301.12},
      url = {https://doi.org/10.11648/j.ijctc.s.2015030301.12},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ijctc.s.2015030301.12},
      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.},
     year = {2015}
    }
    

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    AB  - 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.
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