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Issue 51, 2019, Issue in Progress
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Reverse Monte Carlo modeling for local structures of noble metal nanoparticles using high-energy XRD and EXAFS

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Abstract

Reverse Monte Carlo (RMC) modeling based on the total structure factor S(Q) obtained from high-energy X-ray diffraction (HEXRD) and the k3χ(k) obtained from extended X-ray absorption fine structure (EXAFS) measurements was employed to determine the 3-dimensional (3D) atomic-scale structure of Pt, Pd, and Rh nanoparticles, with sizes less than 5 nm, synthesized by photoreduction. The total structure factor and Fourier-transformed PDF showed that the first nearest neighbor peak is in accordance with that obtained from conventional EXAFS analysis. RMC constructed 3D models were analyzed in terms of prime structural characteristics such as metal-to-metal bond lengths, first-shell coordination numbers and bond angle distributions. The first-shell coordination numbers and bond angle distributions for the RMC-simulated metal nanoparticles indicated a face-centered cubic (fcc) structure with appropriate number density. Modeling disorder effects in these RMC-simulated metal nanoparticles also revealed substantial differences in bond-length distributions for respective nanoparticles.

Graphical abstract: Reverse Monte Carlo modeling for local structures of noble metal nanoparticles using high-energy XRD and EXAFS

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Publication details

The article was received on 20 Aug 2019, accepted on 12 Sep 2019 and first published on 18 Sep 2019


Article type: Paper
DOI: 10.1039/C9RA06519A
RSC Adv., 2019,9, 29511-29521
  • Open access: Creative Commons BY-NC license
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    Reverse Monte Carlo modeling for local structures of noble metal nanoparticles using high-energy XRD and EXAFS

    M. Harada, R. Ikegami, L. S. R. Kumara, S. Kohara and O. Sakata, RSC Adv., 2019, 9, 29511
    DOI: 10.1039/C9RA06519A

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