富勒[50]和D5h甲富勒[50]的特性:一个计算研究
Xin Lu1, Zhongfang Chen, Walter Thiel
1State Key Laboratory of Physical Chemistry of Solid Surfaces & Department of Chemistry, Xiamen University, Xiamen 361005, China.
Journal of the American Chemical Society
|November 13, 2004
概括
我们研究了甲醇烯 (C50Cl10) 和相关的C50烯. 计算分析显示C50Cl10具有很高的电子亲和力,这表明它可能被用作太阳能电池中的电子受体.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 纳米技术纳米技术
背景情况:
- 最近合成的甲醇烯 (C50Cl10) 促使进一步的研究.
- 富勒及其衍生物对电子和材料应用有兴趣.
研究的目的:
- 系统地研究C50,其离子和C50Cl10和C50Cl12等衍生物的电子和光谱性质.
- 研究这些C50烯化合物的化学反应性和潜在应用.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 电子结构,几何形状和光谱特性 (IR,拉曼,13C NMR,UV-vis) 被计算出来.
- 分析了化学稳定性和反应性部位.
主要成果:
- C50的基本状态表现出D3对称性和高芳香度.
- C50的D3和D5h同体都具有很高的电子亲和力.
- 对D5hC50Cl10的计算光谱与实验数据保持一致.
- D5hC50Cl10显示出高的电子亲和力,表明作为一个电子受体的潜力.
结论:
- C50富勒伦在化学上是不稳定的,特别是在赤道五角形-五角形融合的D5hC50.0.
- D5hC50Cl10是光子和光伏设备中电子受体材料的有希望的候选者.
- 对C50Cl12的计算数据可以指导未来的实验隔离工作.
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