| Project/Area Number |
26410014
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Osaka University |
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Principal Investigator |
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| Project Period (FY) |
2014-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2014: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
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| Keywords | 密度汎関数理論 / 分子動力学法 / 自由エネルギー / メタ・ダイナミクス法 / 第一原理分子動力学 / 鈴木-宮浦クロスカップリング / 酸化的付加 / トランスメタル化 / リガンド・フリー / 塩化ベンゼン / 臭化ベンゼン / 第一原理分子動力学法 / 密度汎関数法 / 化学反応 / メタ・ダイナミクス / 触媒 / 反応 / 燃料電池 / Si / エッチング |
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| Outline of Final Research Achievements |
We have implemented meta-dynamics scheme into our home made first-principles density functional theory code "Simulation Tool for Atom Technology (STATE-Seri)" and investigated the dissociative adsorption process of HF molecule at the HF solution/Si(111) interface. At the beginning, we assumed that HF molecule is dissociatively adsorbed and F anion is bonded to the first-layer Si, while the H of HF molecule is bonded to the second-layer Si, cleaving the Si-Si back-bond. However, by using the meta-dynamics method, we obtained a different reaction profile. In the new process, HF molecule is dissociated and F anion is bonded to the first-layer Si, forming a peta-coordinated Si, while H of HF molecule is dissolved into solution phase. Then in the second step, H of OH group, which is terminating the first-layer Si, is moved to form the Si-H bond with the second-layer Si, breaking the Si-Si back-bond. The new process should be energetically more favorable than the previous process.
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