Design of novel nonlinear optical substances based on the controlling parameters of open-shell character, charge and spin states

基于开壳层特性、电荷和自旋态控制参数的新型非线性光学物质设计

• 批准号: 21350011
• 负责人: NAKANO Masayoshi
• 金额: $ 12.65万
• 依托单位: Osaka 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-21350011/
• 关键词: 開殻系; ジラジカル; 電場効果; 非線形光学; 密度汎関数法; Ab initio MO法; 遷移金属; グラフェン; 超分極率; フェナレニル; Ab initio法

The strong correlation between experimental and theoretical diradical characters (y) is observed for several real molecular systems. As a novel class of open-shell third-order nonlinear optical (NLO) molecules, we investigate(1) polycyclic aromatic hydrocarbons including graphenes, and(2) transition-metal-metal compounds in order to clarify the relationship between open-shell character and molecular structures as well as the effects of external field, donor/acceptor substituents and spin states on the NLO properties. In(1), the relationship between the molecular architecture and open-shell character is clarified, and in(2) the effects of atom species and dσ-dσ contributions to NLO properties are revealed. In collaboration with experimentalists, we measured the two photon absorption cross sections of zethrenes and confirmed our theoretical prediction.

在几个实际的分子体系中，实验和理论的双自由基特性(y)有很强的相关性。作为一类新型的开壳三阶非线性光学分子，我们研究了(1)多环芳烃（包括石墨烯）和(2)过渡金属-金属化合物，以阐明开壳性质与分子结构的关系，以及外场、供体/受体取代基和自旋态对NLO性质的影响。(1)阐明了分子结构与开壳性质之间的关系；(2)揭示了原子种类和dσ-dσ对NLO性质的影响。我们与实验人员合作，测量了乙烯的两个光子吸收截面，并证实了我们的理论预测。

项目成果

Theoretical study on open-chell nonlinear opitcal molecular systems and adevlopment of a novel computational scheme of exciton dynamics

开孔非线性光学分子系统的理论研究及激子动力学新计算方案的开发

• 发表时间: 2009
• 期刊: Int.J.Nanoscience 8
• 作者: 池田直美;川口建太郎;T.Umakoshi;M.Nakano
• 通讯作者: M.Nakano

Spin Polarization and Third-Order Nonlinear Optical Properties of Open-Shell Singlet Graphene Nanoflakes

开壳单线态石墨烯纳米片的自旋偏振和三阶非线性光学性质

• DOI: 10.1063/1.4771732
• 发表时间: 2012
• 期刊: AIP Conf. Proc.
• 作者: 大野公一;長田有人;岩本武明;新見佳祐;Masayoshi Nakano
• 通讯作者: Masayoshi Nakano

Oscillatory and Rotatory Exciton Recurrence Motions in Double-Ring Molecular Aggregates Controlled by Two- Mode Circular-Polarized Laser Field

双模圆偏振激光场控制双环分子聚集体中的振荡和旋转激子循环运动

• DOI: 10.1063/1.4771789
• 发表时间: 2012
• 期刊: AIP Conf. Proc.
• 作者: H.Kono;T.Kato;T.Oyamada;Takuya Minami
• 通讯作者: Takuya Minami

Siナノ結晶モデルの非線形光学物性に関する理論的研究

硅纳米晶模型非线性光学性质的理论研究

• 发表时间: 2012
• 作者: X.-D. Jiang;Y. Yamamoto;小林潤司（分担執筆）;大森悠;桑原弘幸
• 通讯作者: 桑原弘幸

ジラジカル因子に基づく一重項分裂の理論的研究

基于双自由基因素的单线态裂变理论研究

• 发表时间: 2012
• 作者: M. Mitsumori;T. Nakahodo;H. Fujihara;横溝・後藤・秦・占部;田中裕明;原渕祐;澤村正也;Masami Sakamoto;南拓也
• 通讯作者: 南拓也