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Francisco Munoz1, Alejandro Varas1, José Rogan1

  • 1Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile 7800024. m.kiwi.t@gmail.com and Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Avda. Ecuador 3493, Santiago, Chile 9170124.

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This study explores the structural transition of gold-silver clusters (Au13-nAge). Density Functional Theory (DFT) calculations reveal two primary structural motifs, with results depending on the chosen functional.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Nanotechnology

Background:

  • Understanding the structural evolution of bimetallic clusters is crucial for their application.
  • The transition from planar to three-dimensional structures in gold-silver (Au-Ag) clusters remains an active area of research.
  • Investigating various compositions (Au13-nAge) is key to predicting cluster properties.

Purpose of the Study:

  • To investigate the planar to three-dimensional structural transition in Au13-nAge clusters.
  • To evaluate low-lying energy configurations across all possible silver concentrations (n values).
  • To compare the performance of different Density Functional Theory (DFT) functionals.

Main Methods:

  • Generation of thousands of cluster conformations using the Rogan et al. procedure and the Gupta potential.
  • Minimization of low-lying energy configurations via Density Functional Theory (DFT) calculations.
  • Employment and comparison of TPSS (meta-GGA) and PBE (GGA) functionals, including spin-orbit coupling and s-d hybridization effects.

Main Results:

  • Identification of two relevant structural motifs for Au13-nAge clusters.
  • Demonstration of functional-dependent results, with quantitative differences between TPSS and PBE functionals.
  • Consistent trends observed between the two functionals regarding the dominant structural motifs.

Conclusions:

  • The structural landscape of Au13-nAge clusters is characterized by a limited number of stable motifs.
  • The choice of DFT functional influences quantitative predictions but not the overall trends in cluster structure.
  • Spin-orbit coupling and s-d hybridization play a role in determining cluster stability and geometry.