Reaction Processes of Germane Molecules with Catalytic Water
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概要
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We have carried out ab initio quantum chemical calculations for the decomposition reactions and propagation reactions of germane (GeH4). All self-decomposition reaction series are endothermic, and in contrast, Ge-chain propagation reactions are exothermic at the B3LYP/6-31G** and B3LYP/6-311G** levels. The exothermicity of Ge-chain propagation is a characteristic property of GeH4 in contrast to methane and silane, though the activation energy is estimated to be as large as about 80 kcal/mol. We have confirmed that the activation energy of the decomposition reaction is reduced due to catalytic water in the form of (H2O)2 dimer. We have also presented the mechanism of Ge-chain propagation with a low activation energy due to catalytic water leading to the explosive decomposition of GeH4 gas.
- 2005-06-15
著者
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Tachibana Akitomo
Department Of Engineering Physics And Mechanics Kyoto University
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Suzuki Katsumasa
Nippon Sanso Corporation Electronics Sales Division Marketing Department
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Ibuta Naoomi
Department Of Microengineering Kyoto University
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Ishihara Yoshio
Nippon Sanso Corp. Tsukuba Laboratory
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Doi Kentaro
Department Of Applied Physics And Chemistry The University Of Electro-communications
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Sagara Fumihiko
Department Of Microengineering Kyoto University
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Nakamura Koichi
Department Of Clinical Pharmacology And Therapeutics Oita University Faculty Of Medicine
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Doi Kentaro
Department of Microengineering, Kyoto University, Kyoto 606-8501, Japan
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Suzuki Katsumasa
NIPPON SANSO Corporation, Electronics Sales Division, Marketing Department, Tsukuba, Ibaraki 300-2611, Japan
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Ishihara Yoshio
NIPPON SANSO Corporation, Electronics Sales Division, Marketing Department, Tsukuba, Ibaraki 300-2611, Japan
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Sagara Fumihiko
Department of Microengineering, Kyoto University, Kyoto 606-8501, Japan
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Ibuta Naoomi
Department of Microengineering, Kyoto University, Kyoto 606-8501, Japan
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Nakamura Koichi
Department of Microengineering, Kyoto University, Kyoto 606-8501, Japan
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Nakamura Koichi
Department of Chemistry, Faculty of Science, Hokkaido University
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