在富勒伦C60分子腔中的Ne,Ar和Kr振荡器
Tanzeeha Jafari1, Anna Shugai1, Urmas Nagel1
1National Institute of Chemical Physics and Biophysics, Tallinn 12618, Estonia.
The Journal of chemical physics
|June 20, 2023
概括
太赫兹和非弹性中子散射光谱仪揭示了贵重气体原子 (Ar,Ne,Kr) 和C60之间的相互作用. 温度依赖的光谱变化归因于潜在函数.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 频谱学是一种光谱学.
背景情况:
- 内分体富勒伦在C60分子内封装原子.
- 了解客人和主人的互动对于设计新材料至关重要.
- 光谱方法探测振动动态和潜在能量景观.
研究的目的:
- 为了研究内分体贵重气体原子 (Ar,Ne,Kr) 与C60富勒烯之间的相互作用.
- 为了分析A@C60.0.的振动光谱的温度依赖的变化.
- 为了确定控制C60内的贵重气体原子运动的潜在能量函数.
主要方法:
- 泰拉赫兹 (THz) 吸收光谱测试在0.6到75 meV的粉状A@C60样本 (A = Ar,Ne,Kr) 上进行,温度为5300 K.
- 无弹性中子散射 (INS) 测量是在0.7854.6 meV能量传递范围的液温度下进行的.
- 用一个具有参数化的电位函数和原子位移诱导的二极极矩的球形振荡器模型用于光谱分析.
主要成果:
- 对于所有研究的贵重气体原子,THz光谱显示出712 meV之间的主导低温线.
- 这种光谱线转移到更高的能量,并随着温度的增加而扩大.
- 经过实验确定的潜在能量函数与伦纳德-斯潜力有很好的一致性.
结论:
- 取决于温度的光谱变化归因于控制贵气原子运动的潜在函数的不协调性.
- 该研究成功地使用组合光谱技术来描述贵重气体原子和C60之间的相互作用潜力.
- 这些发现提供了对内分体富勒伦的动态的洞察,并验证了理论潜力模型.
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