The Structure–Property Correlations in the Isomerism of Au21(SR)15 Nanoclusters by Density Functional Theory Study

作者：Yuyuan Bai, Ying Lv, Shiyin Weng, Haizhu Yu, Manzhou Zhu · 发表于：Chemistry - An Asian Journal · 年份：2019 · DOI：10.1002/asia.201901245 · 被引用次数：11 · 研究领域：Nanocluster Synthesis and Applications、Advanced Nanomaterials in Catalysis、Gold and Silver Nanoparticles Synthesis and Applications

Abstract Isomerism of atomically precise noble metal nanoclusters provides an excellent platform to investigate the structure–property correlations of metal nanomaterials. In this study, we performed density functional theory (DFT) and time‐dependent (TD‐DFT) calculations on two Au 21 (SR) 15 nanoclusters, one with a hexagonal closed packed core (denoted as Au 21 hcp ), and the other one with a face‐centered cubic core (denoted as Au 21 fcc ). The structural and electronic analysis on the typical Au–Au and Au–S bond distances, bond orders, composition of the frontier orbitals and the origin of optical absorptions shed light on the inherent correlations between these two clusters.