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Structure and thermal stability of gold nanoclusters: The Au38 case

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Abstract.

Gold nanoclusters with disordered and ordered structures are obtained as the lowest-energy configurations of the cluster potential energy surface (PES) by unconstrained dynamical and genetic/symbiotic optimization methods using an n-body Gupta potential and first-principle calculations [Phys. Rev. Lett. 81, 1600 (1998)]. In this paper, we report the distribution of lowest-energy minima which characterize the PES of the Au38 cluster, and a comparison of structural and thermal stability properties among several representative isomers is presented. Coexistence among different cluster isomeric structures is observed at temperatures around 250 K. The structure factor calculated from the most stable (lowest-energy) amorphous-like cluster configuration is in better agreement with the X-ray powder-diffraction experimental measurements than those calculated from ordered structures.

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Authors and Affiliations

  1. Instituto de Fisica, Universidad Nacional Autónoma de México, Apartado Postal 20-364, México, D.F., 01000 México, , , , , , MX

    I.L. Garzón & K. Michaelian

  2. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, México, D.F., 04510 México, , , , , , MX

    M.R. Beltrán

  3. Centro de Investigación en Fisica, Universidad de Sonora, Apartado Postal 5-088, Hermosillo, Sonora, 83000, México, , , , , , MX

    A. Posada-Amarillas

  4. Departamento de Fisica, Universidad de Oviedo, Calle Calvo Sotelo s/n, E-33007 Oviedo, Spain, , , , , , ES

    P. Ordejón

  5. Departamento de Fisica de la Materia Condensada C-III, Universidad Autónoma de Madrid, E-28049 Madrid, Spain, , , , , , ES

    E. Artacho, D. Sánchez-Portal & J.M. Soler

Authors
  1. I.L. Garzón
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  2. K. Michaelian
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  3. M.R. Beltrán
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  4. A. Posada-Amarillas
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  5. P. Ordejón
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  6. E. Artacho
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  7. D. Sánchez-Portal
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  8. J.M. Soler
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Received: 1 September 1998 / Received in final form: 14 January 1999

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Garzón, I., Michaelian, K., Beltrán, M. et al. Structure and thermal stability of gold nanoclusters: The Au38 case. Eur. Phys. J. D 9, 211–215 (1999). https://doi.org/10.1007/s100530050428

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  • DOI: https://doi.org/10.1007/s100530050428

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