2011 Fiscal Year Final Research Report
Design of nano-scale electrodes and its applications to electrochemical processing
| Project/Area Number |
21360063
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Production engineering/Processing studies
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| Research Institution | Osaka University |
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Principal Investigator |
GOTO Hidekazu 大阪大学, 大学院・工学研究科, 准教授 (80170463)
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| Project Period (FY) |
2009 – 2011
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| Keywords | 電気化学 / 表面ナノ構造電極 / 共鳴電子状態 / 第一原理シミュレーション / 電子輸送 / 多電子系 / インパルスレスポンス法 / 非直交基底 |
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| Research Abstract |
Impulse-response method as for transport calculations and a new calculation method for multi-electron systems in which linear combinations of nonorthogonal Slater determinants are employed are developed for effective and high-accurate first-principles simulations of electrodes and water systems. Both of the methods successively work for essentially exact solutions and a guideline for transport simulations with considering electron-electron interactions is given by the present study.
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