Theoretical study of the interaction of transition metals with silica

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© 2015, National Institute for Research and Development in Optoelectronics. All Rights Reserved. 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 languageAmerican English
Pages (from-to)49-59
Number of pages11
JournalJournal of Ovonic Research
StatePublished - 1 Jan 2015


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