TY - JOUR
T1 - Volatilities of actinide and lanthanide N, N -dimethylaminodiboranate chemical vapor deposition precursors
T2 - A DFT study
AU - Vlaisavljevich, Bess
AU - Miró, Pere
AU - Koballa, Drew
AU - Todorova, Tanya K.
AU - Daly, Scott R.
AU - Girolami, Gregory S.
AU - Cramer, Christopher J.
AU - Gagliardi, Laura
PY - 2012/11/8
Y1 - 2012/11/8
N2 - 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.
AB - 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.
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U2 - 10.1021/jp305691y
DO - 10.1021/jp305691y
M3 - Article
AN - SCOPUS:84868674796
SN - 1932-7447
VL - 116
SP - 23194
EP - 23200
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 44
ER -