Origin of the structural stability of cage-like Au₁₄₄ clusters

Abstract

Formation of cage-like 144-atom gold cluster is due to thermodynamic selectivity.

Electrochemical and Optical Spectroscopic Probing of Transition‐Sized Au130(SR)50 Nanoclusters

“…The size-induced evolution of electronic structure and optical properties of atomically precise gold nanoclusters constitute a central topic in nanoscience [1][2][3][4] since the breakthroughs on the structure determination of Au 102 (SR) 44 , Au 25 (SR) 18 and Au 38 (SR) 24 (where, -SR represents thiolate). [5][6][7][8] Thus far, a rich library of Au n (SR) m nanoclusters has been constructed, [9][10][11][12] which provides great opportunities for structure-property correlation and deep understanding the functionality of such materials.…”

“…[5][6][7][8] Thus far, a rich library of Au n (SR) m nanoclusters has been constructed, [9][10][11][12] which provides great opportunities for structure-property correlation and deep understanding the functionality of such materials. [13,14] To investigate the evolution from nonmetallic to metallic state in Au n (SR) m nanoclusters, [15][16][17][18] the determination of their HOMO-LUMO gaps (E g ) is essential, which has been accomplished by several methods, such as the optical absorption and electrochemical analysis. [19][20][21][22] But these direct measurements met difficulties in dealing with ultrasmall E g (e. g., < 0.3 eV) due to the resolution of those methods and sample heterogeneity.…”

“…Therefore, the transitionsized NCs such as Au 130 and Au 144 are quite intriguing. [3,4,[15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] In the current work, we focus on the Au 130 nanocluster. The smaller ones such as Au 102 (SR) 44 and Au 103 S 2 (SR) 41 (both 58 free valence electrons) have been confirmed to possess a distinct gap (~0.4 eV, hence, nonmetallic).…”

Coherent vibrational dynamics of Au144(SR)60 nanoclusters

“…Besides, they found that the Au-Au distances in the Au 12 core (2.7470-2.7587 Å) are shorter than the average Au-Au distance of bulk face-centered cubic gold (2.884 Å), which also suggests that the bonding is more molecular than metallic. Deng et al 53 found that the origin of the structural stability of Au 144 (SR) 60 and Au 144 (C^CR) 60 is due to the thermodynamic stability by applying DFT energy calculation and energy decomposition analysis (EDA); in addition, they also suggested that the Au 144 NCs are unique in size because the larger (Au 279 ) and smaller (Au 130 , Au 133 ) gold NCs both prefer the center-lled gold polyhedrons. Recent work by Du et al 54 reported temperaturedependent (room temperature to 2.5 K) absorption spectra, in which they observed several new features at cryogenic temperatures, which provides strong evidence of discrete energy levels within Au 144 PET 60 (where, PET ¼ SCH 2 CH 2 Ph).…”

A theoretical study of the monolayer-protected gold cluster Au317(SR)110

“…In this study, the stability of the Au 317 cluster is assessed from calculation of averaged formation energy (E ave ), which has been recently used to understand the stability difference between Au 144 and Au 145 clusters. 37 The E ave is calculated based on reaction eqn (1), where the E Aun(SR)m is the electronic energy of a cluster Au n (SR) m , and E HSR , E [SR] −, E [H] − and the E [Au (I) SR] are the electronic energies of HSR, SR − , H − and the Au-SR, respectively. Fig.…”