Theoretical Studies of Au₃^+/0/- Clusters Using Density Funtional Theory

Abstract:

In this study, the PW91PW91 method with LANL2DZ level was carried out to settle the dispute about the most stable structure of Au₃^+/0/-. Molecular orbital analyses and Walsh diagram were adopted to rationalize our computational result about the ground state geometry of Au₃^+/0/-. Our results show that the most stable geometry of Au₃ is bent structure (C_2v) with bond angle 146.0°. The less stable structure is equilateral triangle structure (D_3h) with relative energies of 1.74 eV. The D_3h structure possesses multiplicity 4 while the C_2v structure 2. In addition, the most stable geometry of Au₃⁺ and Au₃^- are equilateral triangle structure (D_3h) and linear structure (D_∞h), respectively. The preference of geometric change can be rationalized simply by using Walsh diagram. Besides, the linear structure of Au₃ is found to be transition states (TS) of inversion of B-Au₃. The inversion barrier is estimated to be 0.04 eV.

• Periodical: Key Engineering Materials (Volume 862)
• Pages: 94-98
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.862.94
• Online since: September 2020
• Authors: Kuan Yu Chen, Yi Ting Kong, Shyi Long Lee*
• Keywords: DFT Method, Gold Clusters, Lowest Energy Structures

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