Design and development of a new functional molecular device by means of a state-of-the-art computat i ona l technique

利用最先进的计算技术设计和开发新型功能性分子器件

• 批准号: 21340115
• 负责人: OHNO KAORU
• 金额: $ 12.31万
• 依托单位: Yokohama National University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2009
• 资助国家: 日本
• 起止时间: 2009 至 2012
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21340115/
• 关键词: 原子; 分子; 分子素子; 光捕集デンドリマー; GW + T-matrix計算; 時間依存密度汎関数理論; フタロシアニン; 光電気エネルギー変換; ナノチューブ; フラーレン; 電子励起化学反応; GW+T-matrix計算; 光触媒

By means of a TDDFT dynamics simulation, we have clarified that a molecular heterojunction of aπ一conjugated dendrimer, composed of oligo-phenylenevinylene antenna and Zn-phthalocyanine core, and a C_60 molecule exhibits light-harvesting charge separation behavior. We have also studied the relationship between geometrical and electronic structures of 1D peanut-shaped fullerene polymers, shown the spontaneous encapsulation of linear molecules into carbon nanotubes, and performed simulations of chemical reactions and calculations of photoabsorption spectra.

By means of a TDDFT dynamics simulation, we have clarified that a molecular heterojunction of aπ-conjugated dimer, composed of oligo-phenylenevinylene antenna and Zn-phthalocyanine core, and a C_60 molecule exhibits light-harvesting charge separation behavior. We have also studied the relationship between geometrical and electronic structures of 1D peanut-shaped fullerene polymers, shown the spontaneous encapsulation of linear molecules into carbon nanotubes, and performed simulations of chemical reactions and calculations of photoabsorption spectra.

项目成果

Carrier concentration-dependent thermoelectric properties of titanium dioxide from Boltzmann transport calculations

根据玻尔兹曼输运计算得出的二氧化钛的载流子浓度依赖性热电特性

• 发表时间: 2012
• 作者: Ming Zang;Kaoru Ohno;and Lei Miao
• 通讯作者: and Lei Miao

Electronic states of metallic peanut-shaped fullerene polymers

金属花生状富勒烯聚合物的电子态

• 发表时间: 2010
• 作者: Yusuke Noda ;Kaoru Ohno
• 通讯作者: Kaoru Ohno

First-principles GW+Bethe-Salpeter calculation of photoabsorption spectra of Na clusters

Na团簇光吸收光谱的第一原理GW Bethe-Salpeter计算

• 发表时间: 2010
• 作者: Yoichi Tadokoro;Soh Ishii;Yoshifumi Noguchi;Kaoru Ohno
• 通讯作者: Kaoru Ohno

Lattice Monte Carlo method as a powerful tool(Invited Lecture)

格子蒙特卡罗方法作为一个强大的工具（特邀报告）

• 发表时间: 2009
• 作者: Yoshitaka Hashimoto;Natsuko Yamano;Mika Yamaguchi;Mio Eida;大野かおる
• 通讯作者: 大野かおる

密度汎関数法の発展ーマテリアルデザインへの応用

密度泛函理论的发展 - 在材料设计中的应用

• 发表时间: 2012
• 作者: 大野かおる;他18名
• 通讯作者: 他18名