Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Modeling of small clusters : A new approach to processes of chemical vapor deposition. / Timoshkin, A. Yu.
в: Russian Journal of Physical Chemistry A, Том 74, № 2, 2000, стр. 312-318.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Modeling of small clusters
T2 - A new approach to processes of chemical vapor deposition
AU - Timoshkin, A. Yu
PY - 2000
Y1 - 2000
N2 - The B3LYP/DZP density functional method was used to calculate the structural, spectral, and thermodynamic characteristics of the R3GaNR′3 donor-acceptor complexes and of the products of their dissociation (GaRx and NR′x) and association ([R2GaNR′2]x and [RGaNR′]x) (R, R′ = H, CH3; x = 1-3). It was shown that the elimination of RR′ followed by association in the gas phase is the thermodynamically most favorable process over the temperature range from 500 to 1000 K. This suggests that high-temperature association processes in vapors play the main role in the chemical vapor deposition of binary nitrides from the gas phase. A mechanism of the contamination of the nitrides with carbon that postulates the migration of the CH2 group with the formation of Ga, N, C-containing rings stable in the gas phase was proposed.
AB - The B3LYP/DZP density functional method was used to calculate the structural, spectral, and thermodynamic characteristics of the R3GaNR′3 donor-acceptor complexes and of the products of their dissociation (GaRx and NR′x) and association ([R2GaNR′2]x and [RGaNR′]x) (R, R′ = H, CH3; x = 1-3). It was shown that the elimination of RR′ followed by association in the gas phase is the thermodynamically most favorable process over the temperature range from 500 to 1000 K. This suggests that high-temperature association processes in vapors play the main role in the chemical vapor deposition of binary nitrides from the gas phase. A mechanism of the contamination of the nitrides with carbon that postulates the migration of the CH2 group with the formation of Ga, N, C-containing rings stable in the gas phase was proposed.
UR - http://www.scopus.com/inward/record.url?scp=0034389881&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0033809590
VL - 74
SP - 312
EP - 318
JO - Russian Journal of Physical Chemistry A
JF - Russian Journal of Physical Chemistry A
SN - 0036-0244
IS - 2
ER -
ID: 17371409