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The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density

Received: 28 February 2015     Accepted: 1 March 2015     Published: 10 March 2015
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Abstract

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.

Published in International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 3-1)

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

DOI 10.11648/j.ijctc.s.2015030301.11
Page(s) 1-18
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), 2015. Published by Science Publishing Group

Keywords

AgxSiy Clusters, Electronic Proprieties, HOMO and LUMO, Electronegativity

References
[1] Noriyuki Kurita, Kinya Kobayashi, Computers and Chemistry, 2000, 24, pp. 351.
[2] Hongguang Zhang, Zoltan A. Schelly, Dennis S. Marynick, J. Phys. Chem. A, 2000, 104, pp. 6287.
[3] Han Myoung Lee, Maofa Ge, B. R. Sahu, P. Tarakeshwar, Kwang S. Kim, J. Phys. Chem. B, 2003, 107, pp. 9994.
[4] Mariana V. Popa, Rev. Mex. de Física,2007, 53,4,pp. 241.
[5] Mariana Virginia Popa, International Journal of Computational and Theoretical Chemistry online, 2014, 2, 4, pp. 26
[6] P. Geerlings, F. De Proft, Langenaeker W., Chem. Rev., 2003, 103, pp. 1793.
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    Mariana Virginia Popa. (2015). The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density. International Journal of Computational and Theoretical Chemistry, 3(3-1), 1-18. https://doi.org/10.11648/j.ijctc.s.2015030301.11

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    ACS Style

    Mariana Virginia Popa. The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density. Int. J. Comput. Theor. Chem. 2015, 3(3-1), 1-18. doi: 10.11648/j.ijctc.s.2015030301.11

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    AMA Style

    Mariana Virginia Popa. The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density. Int J Comput Theor Chem. 2015;3(3-1):1-18. doi: 10.11648/j.ijctc.s.2015030301.11

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  • @article{10.11648/j.ijctc.s.2015030301.11,
      author = {Mariana Virginia Popa},
      title = {The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {3},
      number = {3-1},
      pages = {1-18},
      doi = {10.11648/j.ijctc.s.2015030301.11},
      url = {https://doi.org/10.11648/j.ijctc.s.2015030301.11},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.s.2015030301.11},
      abstract = {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.},
     year = {2015}
    }
    

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    T2  - International Journal of Computational and Theoretical Chemistry
    JF  - International Journal of Computational and Theoretical Chemistry
    JO  - International Journal of Computational and Theoretical Chemistry
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    AB  - 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.
    VL  - 3
    IS  - 3-1
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Author Information
  • Electronic and Telecomunication, Autonomous University of the Hidalgo State, Mexico

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