Exploration of the anharmonicity of phonons modes in molecular crystals with temperature-dependent and high-field terahertz spectroscopy and ab initio simulation

利用温度相关的高场太赫兹光谱和从头计算模拟探索分子晶体中声子模式的非谐性

• 批准号: 18K05034
• 负责人: Zhang Feng
• 金额: $ 2.83万
• 依托单位: Kobe University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2018
• 资助国家: 日本
• 起止时间: 2018-04-01 至 2021-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-18K05034/
• 关键词: THz spectroscopoy; pure anharmonicity; quasi-harmonicity; temperature dependency; crystal disorder; THz intensity; terahertz spectroscpy; quasiharmonicity; thermal expansion; IR intensity; intermolecular vibration; intramolecular vibration; te

项目成果

Towards Establishing THz Vibrational Spectroscopy in Molecular Crystalline Systems

建立分子晶体系统中的太赫兹振动光谱

• 发表时间: 2020
• 作者: Feng Zhang;Keisuke Tominaga;Michitoshi Hayashi;Tetsuo Sasaki;Masahiko Tani
• 通讯作者: Masahiko Tani

Interpretation of THz intensities of molecular crystals: the role of mixing between intermolecular and intramolecular vibrations

分子晶体太赫兹强度的解释：分子间和分子内振动混合的作用

• DOI: 10.1117/12.2575351
• 发表时间: 2020
• 期刊: Proc. SPIE 11559, Infrared, Millimeter-Wave, and Terahertz Technologies VII
• 作者: Zhang Feng;Wang Hong-Wei;Tominaga Keisuke;Hayashi Michitoshi;Tani Masahiko
• 通讯作者: Tani Masahiko

Structure Analysis of Disorder in a Molecular Crystal with Terahertz Spectroscopy and Solid-state Density Functional Theory

用太赫兹光谱和固态密度泛函理论分析分子晶体的无序结构

• 发表时间: 2018
• 作者: Zhang Feng;Wang Houng-Wei;Tominaga Keisuke;Hayashi Michitoshi;Sasaki Tetsuo
• 通讯作者: Sasaki Tetsuo

Molecular Spectroscopy: A Quantum Chemistry Approach

分子光谱：一种量子化学方法

• 发表时间: 2019
• 作者: Yukihiro Ozaki (Editor);Marek Januz Wojcik (Editor);Jurgen Popp (Editor)
• 通讯作者: Jurgen Popp (Editor)

High-Resolution THz Spectroscopy and Solid-State Density Functional Theory Calculations of Polycyclic Aromatic Hydrocarbons

多环芳烃的高分辨率太赫兹光谱和固态密度泛函理论计算

• DOI: 10.1007/s10762-019-00621-0
• 发表时间: 2019
• 期刊: Journal of Infrared, Millimeter, and Terahertz Waves
• 作者: Zhang Feng;Wang Houng-Wei;Tominaga Keisuke;Hayashi Michitoshi;Sasaki Tetsuo
• 通讯作者: Sasaki Tetsuo