Theoretical study of the interaction of transition metals with silica

D. E. Arce; A. de Leon; M. C. Acosta-Enríquez; S. J. Castillo

Theoretical study of the interaction of transition metals with silica

D. E. Arce, A. de Leon^*, M. C. Acosta-Enríquez, S. J. Castillo

^*Autor correspondiente de este trabajo

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

Resumen

The interesting applications of ultrathin silica films on transition metals drove us to analyze the interactions between them. We selected only sixteen transition metals to observe a pattern and started at a molecular level to understand the principal interactions involved between them. A conformational search and a subsequent optimization of the structures, together with frequency calculations at the MP2/LANL2DZ level of theory for the metals and MP2/6-31G* for the rest of the atoms. The results show that the interactions are favorable with the transition metals we selected.

Idioma original	Inglés
Páginas (desde-hasta)	49-59
Número de páginas	11
Publicación	Journal of Ovonic Research
Volumen	11
N.º	2
Estado	Publicada - 1 mar. 2015

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© 2015, National Institute for Research and Development in Optoelectronics. All Rights Reserved.

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title = "Theoretical study of the interaction of transition metals with silica",

abstract = "The interesting applications of ultrathin silica films on transition metals drove us to analyze the interactions between them. We selected only sixteen transition metals to observe a pattern and started at a molecular level to understand the principal interactions involved between them. A conformational search and a subsequent optimization of the structures, together with frequency calculations at the MP2/LANL2DZ level of theory for the metals and MP2/6-31G* for the rest of the atoms. The results show that the interactions are favorable with the transition metals we selected.",

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AU - Acosta-Enríquez, M. C.

AU - Castillo, S. J.

PY - 2015/3/1

Y1 - 2015/3/1

N2 - The interesting applications of ultrathin silica films on transition metals drove us to analyze the interactions between them. We selected only sixteen transition metals to observe a pattern and started at a molecular level to understand the principal interactions involved between them. A conformational search and a subsequent optimization of the structures, together with frequency calculations at the MP2/LANL2DZ level of theory for the metals and MP2/6-31G* for the rest of the atoms. The results show that the interactions are favorable with the transition metals we selected.

AB - The interesting applications of ultrathin silica films on transition metals drove us to analyze the interactions between them. We selected only sixteen transition metals to observe a pattern and started at a molecular level to understand the principal interactions involved between them. A conformational search and a subsequent optimization of the structures, together with frequency calculations at the MP2/LANL2DZ level of theory for the metals and MP2/6-31G* for the rest of the atoms. The results show that the interactions are favorable with the transition metals we selected.

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KW - Theoretical study

KW - Transition metals

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ER -

Theoretical study of the interaction of transition metals with silica

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