Time-dependent density functional theory of excited electron dynamics and charge transfer excited states
| Project/Area Number |
25400409
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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 |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | Tokyo University of Science |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
HU CHUNPING 京都大学, 学内共同施設等, 研究員 (00512758)
SUZUKI YASUMITSU 東京理科大学, 理学部, 助教 (50756301)
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2013: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
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| Keywords | 時間依存密度汎関数法 / 電子散乱と電子放出 / レーザー刺激電界蒸発 / 励起電子状態 / 電子・原子核ダイナミクス / ナノプラズモニクス / 電荷移動励起 / 電子線回折 / イオン散乱 / プラズモニクス / 有機分子 / プラズマ振動 |
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| Outline of Final Research Achievements |
We studied electron emission from carbon nanotubes (CNT), electron scattering with nanographene (NGF) and field desorption from Si cluster by time-dependent density functional theory simulations (TDDFTS), and charge transfer excited states by perturbation theory calculations. Main results are the following: Field emission microscopy of capped CNT showed five-fold and six-fold symmetries originating from six pentagons on the cap. We determined the plasma frequency of NGF by dielectric function and observed dynamic electric-field enhancement in bilayer NGF. Low-energy electron diffraction patterns and plasma oscillation of NGF have been obtained by TDDFTS of electron wave-packet scattering. Finally, we elucidated the mechanisms of laser-assisted field desorption of Si clusters and photoexfoliation of bilayer benzene molecules, which contribute to understanding elementary processes of laser-assisted atom probe tomography.
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Report
(4 results)
Research Products
(47 results)
