金属离子 (+,Na+,K+,Rb+,和Cs+) 的结构和光学特性 内分环[18]碳循环
Yang Xiao1, Xia Wang1, Xiufen Yan1
1School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang, 212100, P. R. China.
概括
这项研究探讨了与循环[18]碳复合的金属离子,揭示了不同的结合相互作用和类似的电子光谱. 分子 (超) 极化性随对称性而变化,影响潜在的能量存储和光电子应用.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 超分子化学 超分子化学
背景情况:
- 对用于储能的碳基材料越来越感兴趣.
- 积极研究先进的光电子设备.
- 循环[18]碳 (C18) 作为一种新型宿主材料.
研究的目的:
- 设计和分析含C18的金属离子复合体 (内和外).
- 研究金属原子数对复杂性质的影响.
- 评估M+@C18in复合物的结构,结合和光学特性.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 对光学属性的时间依赖密度函数理论 (TD-DFT).
- 针对碎片相互作用的高级波函数分析.
主要成果:
- 设计和分析了10个复合体 (M+@C18in和M+@C18out).
- 在金属 (Li+,Na+,K+,Rb+,Cs+) 中,结合方式和强度各不相同.
- 电子吸收光谱显示最小的差异;第一个超极化性随着分子对称性而显著变化.
结论:
- 金属离子的大小和电荷影响,与C18结合.
- 类似的离子特性导致可比的极化性和第二次超极化性.
- 分子对称性是确定第一个超极化差异的关键因素.
相关概念视频
Alkali Metals
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Group 1 elements are soft and shiny metallic solids. They are malleable, ductile, and good conductors of heat and electricity. The melting points of the alkali metals are unusually low for metals and decrease going down the group, while the density increases going down the group with the exception of potassium (Table 1).
Table 1: Properties of the alkali metals
Table 1: Properties of the alkali metals
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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
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