Structural evolution and ligand effects of (Au₁L₂)_n, (Au₂L₃)_n, and (Au₃L₄)_n [n = 1–3, L = SCH₃,P(CH₃)₂,PH₂,Cl] clusters

ABSTRACT

In this paper, we present a density-functional theory with a particle swarm optimisation algorithm to research the progress of the ligand effects of the gold (Au) structures and growth process of the [Au₁L₂]_n, [Au₂L₃]_n and [Au₃L₄]_n (n = 1–3, L = SCH₃, PH₂, P(CH₃)₂,Cl) nanoclusters. Changing of ligand atoms induces minor changes in the Au and Au-L bond lengths. When L = Cl, with increasing n, the size of the Au cores tends to increase, while when L = PH₂, with increasing n, the size of Au cores decreases and the length of the ligand protection increases. We give a detailed comparison of the average binding energy, stability, and aromaticity of these clusters and further explain the diverse role of ligand substitution. The order of stability for each ligand, Cl > PH₂> SCH₃>P(CH₃)₂, is determined by the average binding energy and the difference between the atomic energies. In addition, the influence of strong Au-Au interactions will weaken the aromaticity of the structure. New nanoclusters that can be widely applied in other fields, and designed by leveraging the ligand effects of the Au structural evolution characteristics.

KEYWORDS:

• Density-functional theory
• particle swarm optimisation algorithm
• ligand effects
• structural evolution

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors acknowledge the financial supported by the National Natural Science Foundation of China [grant numbers 11464044, and 21763024]; Doctoral research fund of Xinjiang Normal University [grant number XJNUBS1715]; Key laboratory of mineral luminescent material and microstructure of Xinjiang [grant number FG1201]; Graduate science technology innovation project of Xinjiang Normal University [grant number XSY201602009], PR China; Xinjiang Scientific Research Program of Colleges and Universities [grant number XJEDU2018Y031]; The ‘13th Five-Year’ Plan for Key Discipline Physics Bidding Project [grant number 17SDKD0601], Xinjiang Normal University.