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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	49-59
Number of pages	11
Journal	Journal of Ovonic Research
Volume	11
Issue number	2
State	Published - 1 Mar 2015

Bibliographical note

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

Keywords

Silica films
Theoretical study
Transition metals

Cite this

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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 - Castillo, S. J.

PY - 2015/3/1

Y1 - 2015/3/1

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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

Abstract

Bibliographical note

Keywords

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