Mechanism of dicarbonyl(2,4-pentanedionato)iridium(I) decomposition on iron surface and in gas phase: Complex experimental and theoretical study

被引：4

作者：

Kovaleva, Evgenia A. ^{[1
,2
]}

Kuzubov, Alexander A. ^{[1
]}

Vikulova, Evgeniia S. ^{[2
]}

Basova, Tamara V. ^{[2
,3
]}

Morozova, Natalya B. ^{[2
]}

机构：

[1] Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia

[2] SB RAS, Nikolaev Inst Inorgan Chem, 3 Acad Lavrentieva Pr, Novosibirsk 630090, Russia

[3] Novosibirsk State Univ, 2 Pirogova Str, Novosibirsk 630090, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1146卷

关键词：

Iridium films; MOCVD; Ir(acac)(CO)(2); Thermal decomposition; Mass spectrometry; Quantum chemical modeling; CHEMICAL-VAPOR-DEPOSITION; ATOMIC-LAYER DEPOSITION; PLATINUM-GROUP METALS; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; CRYSTAL-STRUCTURE; SADDLE-POINTS; THIN-FILMS; IRIDIUM; ELECTRODES;

D O I：

10.1016/j.molstruc.2017.06.059

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The mechanism of thermal destruction of Ir(acac)(CO)(2) as one of the most important MOCVD precursors for Ir coatings deposition was proposed on the footing of the in situ mass spectrometry analysis and quantum chemical modeling. Calculated structural parameters and vibrational spectra of Ir(acac)(CO)(2) molecule were found to be in a fairly good agreement with the experimental data. Ir(acac)(CO)(2) was found to unlikely decompose in the gaseous phase while its adsorption onto the iron surface leads to major structural distortions easing the bond cleavage, molecule decomposition with subsequent formation of iridium films. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：677 / 683

页数：7

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