First-principles approach to study on electronic and atomic dynamics and excited states of nanostructures

研究电子和原子动力学以及纳米结构激发态的第一性原理方法

• 批准号: 19540411
• 负责人: WATANABE Kazuyuki
• 金额: $ 2万
• 依托单位: Tokyo University of Science
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2007
• 资助国家: 日本
• 起止时间: 2007 至 2010
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-19540411/
• 关键词: 第一原理非平衡電子状態計算; 表面・界面物性; ナノ構造; ナノ構造の光吸収; ナノ架橋構造の交流応答; ナノ構造からの電界放射; ナノ構造電子輸送

We clarified the responses of electronic states and the effects on atoms of nano-scale structures under high laser fields or AC fields using advanced techniques based on first-principles electronic structure calculations. The conditions of applied laser parameters for molecular dissociation and surface desorption are determined. Mechanism of photo-induced electric current and Auger recombination processes of excitons in carbon nanotubes (CNTs) are elucidated. Response of CNTs to AC applied voltage is understood by modelling CNTs as an equivalent electric circuit. Finally, electric-current induced forces on atoms of nanostructures are obtained by the nonequilibrium electronic structure calculation methods.

我们利用基于第一性原理电子结构计算的先进技术，阐明了强激光场或交流场下纳米尺度结构的电子态响应及其对原子的影响。确定了分子解离和表面脱附的激光参数条件。阐述了碳纳米管中激子的光生电流和俄歇复合过程的机理。通过将CNT建模为等效电路来理解CNT对AC施加电压的响应。最后，利用非平衡电子结构计算方法，得到了电流对纳米结构原子的作用力。

项目成果

Transient Quantum Transport through Atomic Contact : Tight-Binding Calculations Based on Quantum Liouville Equation

通过原子接触的瞬态量子输运：基于量子刘维尔方程的紧束缚计算

• 发表时间: 2008
• 作者: S.Konabe;小鍋哲;小野田信人;小鍋哲;春山潤;相馬聡文;山本貴博;小鍋哲;小鍋哲;K.Watanabe;K.Watanabe;小鍋哲;D.Hirai;相馬聡文;小鍋哲;西村史生;志賀宅麿;春山潤;山本貴博;志賀宅麿;西村史生;K. Watanabe;F. Nishimura;D. Hirai;K. Taguchi;F. Nishimura;K. Yamada
• 通讯作者: K. Yamada

Tight-Binding Calculations of AC Response of Nano-Bridges

纳米桥交流响应的紧束缚计算

• 发表时间: 2008
• 作者: S.Konabe;小鍋哲;小野田信人;小鍋哲;春山潤;相馬聡文;山本貴博;小鍋哲;小鍋哲;K.Watanabe;K.Watanabe;小鍋哲;D.Hirai;相馬聡文;小鍋哲;西村史生;志賀宅麿;春山潤;山本貴博;志賀宅麿;西村史生;K. Watanabe;F. Nishimura;D. Hirai;K. Taguchi;F. Nishimura;K. Yamada;K. Ozawa
• 通讯作者: K. Ozawa

Defect-induced spin-polarized electric current in carbon nanotubes

碳纳米管中缺陷引起的自旋极化电流

• 发表时间: 2008
• 作者: S.Konabe;小鍋哲;小野田信人;小鍋哲;春山潤;相馬聡文;山本貴博;小鍋哲;小鍋哲;K.Watanabe;K.Watanabe;小鍋哲;D.Hirai;相馬聡文;小鍋哲;西村史生;志賀宅麿;春山潤;山本貴博;志賀宅麿;西村史生;K. Watanabe;F. Nishimura;D. Hirai;K. Taguchi;F. Nishimura;K. Yamada;K. Ozawa;相馬聡文;早川健;田口恵太;山本貴博;K. Watanabe;T. Yamamoto;T. Takahashi;尾澤佳世;Y. Girard
• 通讯作者: Y. Girard

Electronic transport in graphitic nanostructures with structural defectsunder bias and gate voltages

偏压和栅极电压下具有结构缺陷的石墨纳米结构中的电子传输

• 发表时间: 2007
• 作者: C.D.Lin;A.-T.Le;Z.Chen;T.Morishita;R.Lucchese;K. Watanabe
• 通讯作者: K. Watanabe

Current-Induced Forces on Adatoms on Metallic and Semiconducting Carbon Nanotubes

金属和半导体碳纳米管上吸附原子的电流感应力

• 发表时间: 2007
• 作者: O. I. Tolstikhin;T. Morishita;S. Watanabe;Y. Girard
• 通讯作者: Y. Girard