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The Structure–Property Correlations in the Isomerism of Au 21 (SR) 15 Nanoclusters by Density Functional Theory Study
Author(s) -
Bai Yuyuan,
Lv Ying,
Weng Shiyin,
Yu Haizhu,
Zhu Manzhou
Publication year - 2019
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.201901245
Subject(s) - nanoclusters , density functional theory , atomic orbital , materials science , metal , crystallography , electronic structure , chemical physics , computational chemistry , molecular physics , nanotechnology , chemistry , physics , quantum mechanics , electron , metallurgy
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.