二十面体Au团簇幻数310，564，928和1426的重新分配
Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426
摘要：
二十面体的金团簇与三个和四个壳层的原子被发现显着偏离通常假设的麦凯结构。根据原子间相互作用的几种不同描述，通过在表面壳层中引入额外的原子并在团簇中心产生空位，可以显着降低每个原子的计算能量。使用相同的结构基序产生类似的五层和六层原子的二十面体结构，并且同样发现比麦凯二十面体更稳定。与通常假设的幻数309、561、923和1415相比，每个原子的能量最低的是包含310、564、928和1426个原子的团簇。优化簇中的一些顶点具有六边形原子环，而不是五边形，其中缺少顶点原子。在某些情况下，一个内壳层原子向外移动超过一个朗斯特龙，进入顶点位置的表面壳层。这一特点，以及最近邻距离在表面层中的广泛分布，可以强烈影响二十面体团簇的催化性能。结构优化最初使用GOUST方法进行，用EMT经验势函数估计原子力，但原子坐标随后通过使用电子密度泛函理论（DFT）或高斯近似势（GAP）的最小化来细化。一个单一的能量障碍被发现从一个较低的能量结构，其中一串原子从中心以协同的方式向外移动，以创建一个中心空位，同时将额外的原子在表面壳层分离的麦凯二十面体。
英文摘要：
Icosahedral Au clusters with three and four shells of atoms are found to deviate significantly from the commonly assumed Mackay structures. By introducing additional atoms in the surface shell and creating a vacancy in the center of the cluster, the calculated energy per atom can be lowered significantly, according to several different descriptions of the interatomic interaction. Analogous icosahedral structures with five and six shells of atoms are generated using the same structural motifs and are similarly found to be more stable than Mackay icosahedra. The lowest energy per atom is obtained with clusters containing 310, 564, 928 and 1426 atoms, as compared with the commonly assumed magic numbers of 309, 561, 923 and 1415. Some of the vertices in the optimized clusters have a hexagonal ring of atoms, rather than a pentagon, with the vertex atom missing. An inner shell atom in some cases moves outwards by more than an Ångström into the surface shell at the vertex site. This feature, as well as the wide distribution of nearest-neighbor distances in the surface layer, can strongly influence the catalytic properties of icosahedral clusters. The structural optimization is initially carried out using the GOUST method with atomic forces estimated with the EMT empirical potential function, but the atomic coordinates are then refined by minimization using electron density functional theory (DFT) or Gaussian approximation potential (GAP). A single energy barrier is found to separate the Mackay icosahedron from a lower energy structure where a string of atoms moves outwards in a concerted manner from the center so as to create a central vacancy while placing an additional atom in the surface shell.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
