Volatilities of Actinide and Lanthanide N,N‑Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study

N,N-Dimethylaminodiboranate complexes with praseodymium, samarium, erbium, and uranium, which are potential chemical vapor deposition precursors for the deposition of metal boride and oxide thin films, have been investigated by DFT guided by field-ionization mass spectroscopy experiments. The calcul...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2012-11, Vol.116 (44), p.23194-23200
Main Authors: Vlaisavljevich, Bess, Miró, Pere, Koballa, Drew, Todorova, Tanya K, Daly, Scott R, Girolami, Gregory S, Cramer, Christopher J, Gagliardi, Laura
Format: Article
Language:English
Subjects:
Chemical vapor deposition (including plasma-enhanced cvd, mocvd, etc.)
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Materials science
Methods of deposition of films and coatings
film growth and epitaxy
Physics
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Summary:N,N-Dimethylaminodiboranate complexes with praseodymium, samarium, erbium, and uranium, which are potential chemical vapor deposition precursors for the deposition of metal boride and oxide thin films, have been investigated by DFT guided by field-ionization mass spectroscopy experiments. The calculations indicate that the volatilities of these complexes are correlated with the M–H bond strengths as determined by Mayer bond order analysis. The geometries of the gas-phase monomeric, dimeric, and trimeric species seen in field-ionization mass spectroscopy experiments were identified using DFT calculations, and the relative stabilities of these oligomers were assessed to understand how the lanthanide aminodiboranates depolymerize to their respective volatile forms during sublimation.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp305691y