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在小黄金集群中,平面到非平面的周转在哪里发生?
Ryan M Olson1, Sergey Varganov, Mark S Gordon
1Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Journal of the American Chemical Society
|January 20, 2005
概括
计算方法显示,金-6 (Au6) 集群的最低能量异构体是平面的. 然而,理论方法在金-8 (Au8) 星团的结构上有所不同,其中一些预测平面,另一些预测非平面异构体.
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.
- 纳米技术纳米技术
背景情况:
- 了解小金属集群的结构性质对于它们在催化和材料科学中的应用至关重要.
- 特别是黄金集群,表现出独特的电子和几何特征.
研究的目的:
- 为了研究黄金-6 (Au6) 和黄金-8 (Au8) 星团的基态结构.
- 为了比较各种理论方法在预测集群几何学的性能.
主要方法:
- 基于高斯的和平面波密度函数理论 (DFT).
- 第二阶的莫勒集扰动理论 (MP2).
- 结合集群使用单元和双元和扰动三元 (CCSD(T)) 方法.
主要成果:
- 所有使用的方法都一致地预测Au6集群的平面最低能量同位素.
- 密度函数理论的方法预测Au8集群的两个最低能量异构体是平面的.
- 更高层次的理论 (MP2和CCSDT) 预测Au8集群中最低能量的异构体的非平面结构.
结论:
- 对于Au8集群的结构预测是敏感的,以理论处理的水平.
- 需要进行进一步的实验和理论研究,以确定Au8星团的最低能量结构.
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