The global minimum of Ag 30 : a prolate spheroidal structure predicted using a genetic algorithm with incomplete local optimizations at the DFT level

作者：Wen Liu, Lulu Huang, Lei Meng, Hu Jin, Xiaopeng Xing · 发表于：Physical Chemistry Chemical Physics · 年份：2023 · DOI：10.1039/d3cp00791j · 被引用次数：11 · 研究领域：Advanced Chemical Physics Studies、Nanocluster Synthesis and Applications、Machine Learning in Materials Science

with a large HOMO-LUMO gap. The sharp increase of silver clusters' reactivity around the sizes with 30 valence electrons observed in our previous experiments could be correlated with this theoretical figure.