Issue 43, 2021

Origin of the structural stability of cage-like Au144 clusters

Abstract

Cage-like metal nanoclusters are rarely found due to the densely packed property of metals. Recently, single crystallography has unraveled for the first time that multi-shell golden cages are formed in large-size thiolate (SR) and alkynl (C[triple bond, length as m-dash]CR) protected neutral Au144 nanoclusters, denoted as Au144(SR)60 and Au144(C[triple bond, length as m-dash]CR)60. In this study, the origin of the structural stability of golden cage Au144 clusters is studied based on the density functional theory (DFT) energy calculation and energy decomposition analysis (EDA). The formation of hollow cages rather than centre-filled icosahedrons in the Au144 clusters is attributed to the significant Pauli repulsion between the central gold atom and the surrounding metal shell, which leads to the decrease of the averaged formation energy of the clusters. The present study also shows that the Au144 cluster is unique in size. The smaller size clusters Au133 and Au130 and the larger size cluster Au279 both preferred the centre-filled golden icosahedrons, decahedrons or octahedrons.

Graphical abstract: Origin of the structural stability of cage-like Au144 clusters

Supplementary files

Article information

Article type
Paper
Submitted
10 ago 2021
Accepted
07 out 2021
First published
01 nov 2021

Nanoscale, 2021,13, 18134-18139

Origin of the structural stability of cage-like Au144 clusters

S. Deng, J. Li, P. Wang and Y. Pei, Nanoscale, 2021, 13, 18134 DOI: 10.1039/D1NR05227F

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