Time-dependent density functional theory of excited electron dynamics and charge transfer excited states

2015 Fiscal Year Final Research Report

• Project/Area Number: 25400409
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: Tokyo University of Science
• Principal Investigator: WATANABE KAZUYUKI 東京理科大学, 理学部, 教授 (50221685)
• 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)
• Project Period (FY): 2013-04-01 – 2016-03-31
• 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

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.

Free Research Field

計算物質物理学