Au20：一种四面体簇合物。

Au20: a tetrahedral cluster.

作者信息

Li Jun, Li Xi, Zhai Hua-Jin, Wang Lai-Sheng

机构信息

W. R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Post Office Box 999, Richland, WA 99352, USA.

出版信息

Science. 2003 Feb 7;299(5608):864-7. doi: 10.1126/science.1079879.

DOI:10.1126/science.1079879

PMID:12574622

Abstract

Photoelectron spectroscopy revealed that a 20-atom gold cluster has an extremely large energy gap, which is even greater than that of C60, and an electron affinity comparable with that of C60. This observation suggests that the Au20 cluster should be highly stable and chemically inert. Using relativistic density functional calculations, we found that Au20 possesses a tetrahedral structure, which is a fragment of the face-centered cubic lattice of bulk gold with a small structural relaxation. Au20 is thus a unique molecule with atomic packing similar to that of bulk gold but with very different properties.

摘要

光电子能谱显示，一个由20个原子组成的金团簇具有极大的能隙，甚至比C60的能隙还要大，并且其电子亲和势与C60相当。这一观察结果表明，Au20团簇应该具有高度稳定性和化学惰性。通过相对论密度泛函计算，我们发现Au20具有四面体结构，它是体相金的面心立方晶格的一个片段，结构略有弛豫。因此，Au20是一种独特的分子，其原子堆积方式与体相金相似，但性质却截然不同。