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

Mariana Virginia Popa

doi:doi:10.11648/j.ijctc.s.2015030301.12

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

Mariana Virginia Popa

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

Received: 28 February 2015 Accepted: 1 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.

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.2015030301.12
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), 2015. 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.

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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://article.sciencepublishinggroup.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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TY  - JOUR
T1  - The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters
AU  - Mariana Virginia Popa
Y1  - 2015/03/10
PY  - 2015
N1  - https://doi.org/10.11648/j.ijctc.s.2015030301.12
DO  - 10.11648/j.ijctc.s.2015030301.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 19
EP  - 35
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.s.2015030301.12
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.
VL  - 3
IS  - 3-1
ER  -

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Author Information

Mariana Virginia Popa

Electronic and Telecomunication, Autonomous University of the Hidalgo State, Mexico

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APA Style

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://article.sciencepublishinggroup.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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TY  - JOUR
T1  - The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters
AU  - Mariana Virginia Popa
Y1  - 2015/03/10
PY  - 2015
N1  - https://doi.org/10.11648/j.ijctc.s.2015030301.12
DO  - 10.11648/j.ijctc.s.2015030301.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 19
EP  - 35
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.s.2015030301.12
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.
VL  - 3
IS  - 3-1
ER  -

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