Standard

Formation of oligomer species in the course of the TiCl4 ammonolysis and their role in Ti(IV)-Ti(III) reduction processes : A theoretical study. / Timoshkin, A. Y.; Siodmiak, M.; Korkin, A. A.; Frenking, G.

в: Computational Materials Science, Том 27, № 1-2, 03.2003, стр. 109-116.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Timoshkin, AY, Siodmiak, M, Korkin, AA & Frenking, G 2003, 'Formation of oligomer species in the course of the TiCl4 ammonolysis and their role in Ti(IV)-Ti(III) reduction processes: A theoretical study', Computational Materials Science, Том. 27, № 1-2, стр. 109-116. https://doi.org/10.1016/S0927-0256(02)00433-0

APA

Timoshkin, A. Y., Siodmiak, M., Korkin, A. A., & Frenking, G. (2003). Formation of oligomer species in the course of the TiCl4 ammonolysis and their role in Ti(IV)-Ti(III) reduction processes: A theoretical study. Computational Materials Science, 27(1-2), 109-116. https://doi.org/10.1016/S0927-0256(02)00433-0

Vancouver

Timoshkin AY, Siodmiak M, Korkin AA, Frenking G. Formation of oligomer species in the course of the TiCl4 ammonolysis and their role in Ti(IV)-Ti(III) reduction processes: A theoretical study. Computational Materials Science. 2003 Март;27(1-2):109-116. https://doi.org/10.1016/S0927-0256(02)00433-0

Author

Timoshkin, A. Y. ; Siodmiak, M. ; Korkin, A. A. ; Frenking, G. / Formation of oligomer species in the course of the TiCl4 ammonolysis and their role in Ti(IV)-Ti(III) reduction processes : A theoretical study. в: Computational Materials Science. 2003 ; Том 27, № 1-2. стр. 109-116.

BibTeX

@article{d9af8388862a4f54a5b72cb2e4786bd2,
title = "Formation of oligomer species in the course of the TiCl4 ammonolysis and their role in Ti(IV)-Ti(III) reduction processes: A theoretical study",
abstract = "Gas phase oligomer formation during TiCl4 ammonolysis is theoretically investigated at the DFT B3LYP level of theory with double-ζ quality basis set. Several possible isomers of the dimeric [TiClxNHx-1(NH3)n]2 species (x=3, 2; n=0, 1) have been considered. Dimerization of amido compounds is exothermic by about 10 kcalmol-1, but disfavored by entropy. The latter factor prevents the existence of the amido dimers in the gas phase thermodynamic equilibrium. The dimerization processes of imido compounds are much more exothermic (by about 94 kcalmol-1). A cubic [ClTiN]4 cluster is predicted to be a viable molecular form in the gas phase above 1400 °C. Reduction of Ti(IV) to Ti(III) via hydrazine formation from the [TiCl3NH2(NH3)]2 dimers is less endothermic (∼40 kcalmol-1) than Ti-Cl bond rupture (∼82.5 kcalmol-1). The overall endothermicity of the formation of N2H4 bridged Ti(III) dimer [Cl2(H3N)Ti(μ-Cl)2(μ-N2H4 )Ti(NH3)Cl2] from TiCl4 and NH3 is only 6.6 kcalmol-1. Additional coordination of two ammonia molecules to the [Cl3TiNH2]2 dimer facilitates the elimination of Cl atom.",
keywords = "Chemical vapor deposition, Modelling, Oligomerization reactions, Quantum chemistry, TiN",
author = "Timoshkin, {A. Y.} and M. Siodmiak and Korkin, {A. A.} and G. Frenking",
year = "2003",
month = mar,
doi = "10.1016/S0927-0256(02)00433-0",
language = "English",
volume = "27",
pages = "109--116",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
number = "1-2",

}

RIS

TY - JOUR

T1 - Formation of oligomer species in the course of the TiCl4 ammonolysis and their role in Ti(IV)-Ti(III) reduction processes

T2 - A theoretical study

AU - Timoshkin, A. Y.

AU - Siodmiak, M.

AU - Korkin, A. A.

AU - Frenking, G.

PY - 2003/3

Y1 - 2003/3

N2 - Gas phase oligomer formation during TiCl4 ammonolysis is theoretically investigated at the DFT B3LYP level of theory with double-ζ quality basis set. Several possible isomers of the dimeric [TiClxNHx-1(NH3)n]2 species (x=3, 2; n=0, 1) have been considered. Dimerization of amido compounds is exothermic by about 10 kcalmol-1, but disfavored by entropy. The latter factor prevents the existence of the amido dimers in the gas phase thermodynamic equilibrium. The dimerization processes of imido compounds are much more exothermic (by about 94 kcalmol-1). A cubic [ClTiN]4 cluster is predicted to be a viable molecular form in the gas phase above 1400 °C. Reduction of Ti(IV) to Ti(III) via hydrazine formation from the [TiCl3NH2(NH3)]2 dimers is less endothermic (∼40 kcalmol-1) than Ti-Cl bond rupture (∼82.5 kcalmol-1). The overall endothermicity of the formation of N2H4 bridged Ti(III) dimer [Cl2(H3N)Ti(μ-Cl)2(μ-N2H4 )Ti(NH3)Cl2] from TiCl4 and NH3 is only 6.6 kcalmol-1. Additional coordination of two ammonia molecules to the [Cl3TiNH2]2 dimer facilitates the elimination of Cl atom.

AB - Gas phase oligomer formation during TiCl4 ammonolysis is theoretically investigated at the DFT B3LYP level of theory with double-ζ quality basis set. Several possible isomers of the dimeric [TiClxNHx-1(NH3)n]2 species (x=3, 2; n=0, 1) have been considered. Dimerization of amido compounds is exothermic by about 10 kcalmol-1, but disfavored by entropy. The latter factor prevents the existence of the amido dimers in the gas phase thermodynamic equilibrium. The dimerization processes of imido compounds are much more exothermic (by about 94 kcalmol-1). A cubic [ClTiN]4 cluster is predicted to be a viable molecular form in the gas phase above 1400 °C. Reduction of Ti(IV) to Ti(III) via hydrazine formation from the [TiCl3NH2(NH3)]2 dimers is less endothermic (∼40 kcalmol-1) than Ti-Cl bond rupture (∼82.5 kcalmol-1). The overall endothermicity of the formation of N2H4 bridged Ti(III) dimer [Cl2(H3N)Ti(μ-Cl)2(μ-N2H4 )Ti(NH3)Cl2] from TiCl4 and NH3 is only 6.6 kcalmol-1. Additional coordination of two ammonia molecules to the [Cl3TiNH2]2 dimer facilitates the elimination of Cl atom.

KW - Chemical vapor deposition

KW - Modelling

KW - Oligomerization reactions

KW - Quantum chemistry

KW - TiN

UR - http://www.scopus.com/inward/record.url?scp=0037370123&partnerID=8YFLogxK

U2 - 10.1016/S0927-0256(02)00433-0

DO - 10.1016/S0927-0256(02)00433-0

M3 - Article

AN - SCOPUS:0037370123

VL - 27

SP - 109

EP - 116

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

IS - 1-2

ER -

ID: 17373503