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Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk

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Abstract

Density functional plane-wave calculations have been carried out for series of Cu n ,Ag n and Au n particles containing up to 146 (Cu, Ag) and 225 (Au) atoms. Full geometry optimization has been performed for all particles starting from the structures created by cuts from the bulk. In line with previous studies, calculated average nearest-neighbour distances and cohesive energies of the particles linearly depend on such size-derived parameters as the average coordination number of metal atoms and the inverse of the mean particle radius, respectively. Rather accurate linear extrapolation of the observables under scrutiny to the bulk values has been achieved. However, we show that the scalability for particles made of various elements of the same d10s1 electron configuration differs, e.g. for bond lengths in Au n species it is noticeably less perfect than that for Cu n and Ag n ones. Implications of encountered structural peculiarities of the nanoparticles for their reactivity are outlined.

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Authors and Affiliations

  1. Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, 08028, Barcelona, Spain

    Alberto Roldán, Francesc Viñes, Francesc Illas & Konstantin M. Neyman

  2. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, C/Marcel.lí Domingo s/n, 43007, Tarragona, Spain

    Alberto Roldán & Josep Manel Ricart

  3. Institució Catalana de Recerca i Estudis Avançats (ICREA), 08010, Barcelona, Spain

    Konstantin M. Neyman

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  1. Alberto Roldán
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  2. Francesc Viñes
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  3. Francesc Illas
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  4. Josep Manel Ricart
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  5. Konstantin M. Neyman
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Correspondence to Francesc Illas.

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Roldán, A., Viñes, F., Illas, F. et al. Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk. Theor Chem Account 120, 565–573 (2008). https://doi.org/10.1007/s00214-008-0423-x

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