Accelerating Global Search of Large-Sized Silver Clusters Using Cluster Graph Attention Network.

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Abstract

Great efforts have been devoted to understanding the stability and reactivity of silver clusters, which usually depend on geometric structures, electronic configuration, and cluster size. Despite the fact that the jellium model and Wulff construction rule have successfully rationalized the stable clusters with “magic number” behavior, some experiments imply that silver clusters with 48 valence electrons also possess puzzling enhanced stability. In this work, using a recently developed deep learning technology, i.e., cluster graph attention network (CGANet), combined with a homemade comprehensive genetic algorithm (CGA) program, we searched the global minimum (GM) structures of Agn (n = 30-60) clusters with graphics processing unit acceleration, whose efficiency is about 2 orders of magnitude higher than that of the conventional density functional theory (DFT) calculations. GM structures and some representative isomers are reported at each size, revealing the competitive structural patterns based on truncated octahedra and icosahedra as well as the icosahedra-based layer-by-layer growth mode of large-sized Ag clusters. Most importantly, the size-dependent evolution behavior of structural and electronic properties of Agn (n = 30-60) clusters can successfully explain the observed stability at Ag48. Therefore, CGANet provides a powerful tool for rapidly exploring the potential energy surface of atoms with an accuracy comparable to that of DFT.