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 journalArticlepeer-review


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 languageEnglish
Pages (from-to)49-59
Number of pages11
JournalJournal of Ovonic Research
Issue number2
StatePublished - 1 Mar 2015

Bibliographical note

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


  • Silica films
  • Theoretical study
  • Transition metals


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