Doye Jonathan P K, Meyer Lars
University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Phys Rev Lett. 2005 Aug 5;95(6):063401. doi: 10.1103/PhysRevLett.95.063401. Epub 2005 Aug 2.
Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of Lennard-Jones parameters. In particular, we have shown that just having atoms of different sizes leads to a remarkable stabilization of polytetrahedral structures, including both polyicosahedral clusters and at larger sizes structures with disclination lines.
通过使用一种直接搜索最稳定组成的全局优化方法，我们得以针对一系列 Lennard-Jones 参数，找到包含多达 100 个原子的二元 Lennard-Jones 团簇的特别稳定结构。特别是，我们已经表明，仅仅是具有不同尺寸的原子就会导致多面体结构显著稳定，包括多二十面体团簇以及更大尺寸带有位错线的结构。
