Volatilities of actinide and lanthanide N, N -dimethylaminodiboranate chemical vapor deposition precursors: A DFT study

Bess Vlaisavljevich, Pere Miró, Drew Koballa, Tanya K. Todorova, Scott R. Daly, Gregory S. Girolami, Christopher J. Cramer, Laura Gagliardi

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish (US)
Pages (from-to)23194-23200
Number of pages7
JournalJournal of Physical Chemistry C
Issue number44
StatePublished - Nov 8 2012

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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