TY  - JOUR
AU  - Xu, Shiyin
AU  - Liu, Xinhe
AU  - Hou, Yameng
AU  - Kou, Min
AU  - Xu, Xinshi
AU  - Veljković, Filip
AU  - Veličković, Suzana
AU  - Kong, Xianglei
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12955
AB  - Gold chloride clusters play an important role in catalysis and materials chemistry. Due to the diversity of their species and isomers, there is still a dearth of structural studies at the molecular level. In this work, anions of AunCln+3- and AunCln+5- (n = 2–4) clusters were obtained by laser desorption/ionization mass spectrometry (LDI MS), and the most stable isomers of AunCln+3- were determined after a thorough search and optimization at the TPSSh/aug-cc-pVTZ/ECP60MDF level. The results indicate that all isomers with the lowest energy have a planar zigzag skeleton. In each species, there is one Au(III) atom at the edge connected with four Cl atoms, which sets it from the other Au(I) atoms. Four growth pathways for AunCln+3- (n = 2–7) clusters are proposed (labelled R1, R2, R3 and R4). They are all associated with an aurophilic contact and are exothermic. The binding energies tend to stabilize at ~ −41 kcal/mol when the size of the cluster increases in all pathways. The pathway R1, which connects all the most stable isomers of the respective clusters, is characterized by cluster growth due to aurophilic interactions at the terminal atom of Au(I) in the zigzag chains. In the pathway of R4 involving Au-Au bonding in its initial structures (n ≤ 3), the distance between intermediate gold atoms grows with cluster size, ultimately resulting in the transfer of the intermediate Au-Au bonding into aurophilic interaction. The size effect on the structure and aurophilic interactions of these clusters will be better understood based on these discoveries, potentially providing new insights into the active but elusive chemical species involved in the corresponding catalytic reactions or nanoparticle synthesis processes.
T2  - Frontiers in Chemistry
T1  - Structures and growth pathways of AunCln+3-(n≤7) cluster anions
VL  - 12
SP  - 1382443
DO  - 10.3389/fchem.2024.1382443
ER  - 

@article{
author = "Xu, Shiyin and Liu, Xinhe and Hou, Yameng and Kou, Min and Xu, Xinshi and Veljković, Filip and Veličković, Suzana and Kong, Xianglei",
year = "2024",
abstract = "Gold chloride clusters play an important role in catalysis and materials chemistry. Due to the diversity of their species and isomers, there is still a dearth of structural studies at the molecular level. In this work, anions of AunCln+3- and AunCln+5- (n = 2–4) clusters were obtained by laser desorption/ionization mass spectrometry (LDI MS), and the most stable isomers of AunCln+3- were determined after a thorough search and optimization at the TPSSh/aug-cc-pVTZ/ECP60MDF level. The results indicate that all isomers with the lowest energy have a planar zigzag skeleton. In each species, there is one Au(III) atom at the edge connected with four Cl atoms, which sets it from the other Au(I) atoms. Four growth pathways for AunCln+3- (n = 2–7) clusters are proposed (labelled R1, R2, R3 and R4). They are all associated with an aurophilic contact and are exothermic. The binding energies tend to stabilize at ~ −41 kcal/mol when the size of the cluster increases in all pathways. The pathway R1, which connects all the most stable isomers of the respective clusters, is characterized by cluster growth due to aurophilic interactions at the terminal atom of Au(I) in the zigzag chains. In the pathway of R4 involving Au-Au bonding in its initial structures (n ≤ 3), the distance between intermediate gold atoms grows with cluster size, ultimately resulting in the transfer of the intermediate Au-Au bonding into aurophilic interaction. The size effect on the structure and aurophilic interactions of these clusters will be better understood based on these discoveries, potentially providing new insights into the active but elusive chemical species involved in the corresponding catalytic reactions or nanoparticle synthesis processes.",
journal = "Frontiers in Chemistry",
title = "Structures and growth pathways of AunCln+3-(n≤7) cluster anions",
volume = "12",
pages = "1382443",
doi = "10.3389/fchem.2024.1382443"
}

Xu, S., Liu, X., Hou, Y., Kou, M., Xu, X., Veljković, F., Veličković, S.,& Kong, X.. (2024). Structures and growth pathways of AunCln+3-(n≤7) cluster anions. in Frontiers in Chemistry, 12, 1382443.
https://doi.org/10.3389/fchem.2024.1382443

Xu S, Liu X, Hou Y, Kou M, Xu X, Veljković F, Veličković S, Kong X. Structures and growth pathways of AunCln+3-(n≤7) cluster anions. in Frontiers in Chemistry. 2024;12:1382443.
doi:10.3389/fchem.2024.1382443 .

Xu, Shiyin, Liu, Xinhe, Hou, Yameng, Kou, Min, Xu, Xinshi, Veljković, Filip, Veličković, Suzana, Kong, Xianglei, "Structures and growth pathways of AunCln+3-(n≤7) cluster anions" in Frontiers in Chemistry, 12 (2024):1382443,
https://doi.org/10.3389/fchem.2024.1382443 . .