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), 2024. Published by Science Publishing Group |
AgxSiy clusters, Electronic Proprieties, Biding Energy, Electron Affinity and Ionization Potentials
| [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. |
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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
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
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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Download@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}
}
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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