黄金六合体的独特的二氧化碳化学吸收特性:Au6(CO) n- (n = 0-3)
Hua-Jin Zhai1, Boggavarapu Kiran, Bing Dai
1Department of Physics, Washington State University, 2710 University Drive, Richland, Washington 99352, USA.
Journal of the American Chemical Society
|August 25, 2005
概括
碳一氧化物 (CO) 化学吸收在金六合体 (Au(6) 集群上是不寻常的,对电子结合能量的影响很小. 这种行为是由CO与顶点结合而解释的,而不是影响星团的最低未被占用的分子轨道.
科学领域:
- 表面科学是一门学科.
- 催化剂是一种催化剂.
- 计算化学的计算化学
背景情况:
- 了解金上的一氧化碳 (CO) 化学吸收对于金纳米粒子催化是至关重要的.
- 黄金六合体 (Au(6)) 呈现出稳定的三角形结构,具有很大的HOMO-LUMO间隙.
研究的目的:
- 研究CO在Au(6) 集群上的独特化学吸收特性.
- 使用实验和理论方法确定CO和Au之间的相互作用机制 (6).
主要方法:
- 光电子光谱学 (PES) 用于研究Au(6) ((CO) ((n) ((-) 和Au(6) ((CO) ((n) 复合体 (n=0-3).
- 准相对论密度函数理论 (DFT) 的计算用于分析结构和电子性质.
主要成果:
- 与其他黄金复合体不同的是,在Au(6) 上的CO化学吸收对第一个PES波段的电子结合能量的影响很小.
- DFT揭示了CO分子与D(3)(h) Au(6) 结构的顶点点结合.
- 最低的未被占用分子轨道 (LUMO) 的Au(6) -CO复合体定位在内三角形中,解释了顶峰CO结合的最小影响.
结论:
- 在Au(6) 上的CO异常的化学吸收行为归因于特定的结合点和LUMO的定位.
- 这项研究提供了 CO 和模型黄金集群之间的化学吸收相互作用的详细见解,这与催化有关.
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