Small Copper Clusters in Ar Shells: A Study of Local Structure

Mazalova, V. L.; Soldatov, A. V.; Adam, Shaffique; Yakovlev, Alexei; Möller, T.; Johnston, Roy L.

doi:10.1021/jp809401r

Cited by 21 publications

(20 citation statements)

References 56 publications

(83 reference statements)

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“…Analysis based on constructing 3D NP structure models is especially attractive for XANES because path-by-path approaches are not applicable in this spectral region. Like EXAFS, XANES data can also be used to validate DFTgenerated 3D structure models (135,136). Likewise, the influence of atomic thermal motion on XANES spectra can be modeled by MD simulations (111,137).…”

Section: Ac12ch03_frenkelmentioning

confidence: 99%

Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations

Timoshenko

Duan

Henkelman

et al. 2019

Annual Rev. Anal. Chem.

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Extended X-ray absorption fine structure (EXAFS) spectroscopy is a premiere method for analysis of the structure and structural transformation of nanoparticles. Extraction of analytical information about the three-dimensional structure and dynamics of metal–metal bonds from EXAFS spectra requires special care due to their markedly non-bulk-like character. In recent decades, significant progress has been made in the first-principles modeling of structure and properties of nanoparticles. In this review, we summarize new approaches for EXAFS data analysis that incorporate particle structure modeling into the process of structural refinement.

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Section: Ac12ch03_frenkelmentioning

confidence: 99%

Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations

Timoshenko

Duan

Henkelman

et al. 2019

Annual Rev. Anal. Chem.

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“…Taking copper as an example, which contrasts with a more positive SEP metal such as gold, most previous studies focused on special cases with a stabilization mechanism such as weakly interacting environments ( e.g. , solid argon) 11 12 or strongly interacting ligation. In fact, in our previous work on Cu 13 NCs prepared by wet chemistry in a microfluidic cell 13 , rapid reduction, particularly at elevated temperature, led to an immediate nucleation of monomers and subsequent growth.…”

mentioning

confidence: 99%

Nanoclusters Synthesized by Synchrotron Radiolysis in Concert with Wet Chemistry

Ōyanagi

Orimoto

Hayakawa

et al. 2014

Sci Rep

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Wet chemical reduction of metal ions, a common strategy for synthesizing metal nanoparticles, strongly depends on the electric potential of the metal, and its applications to late transition metal clusters have been limited to special cases. Here, we describe copper nanoclusters grown by synchrotron radiolysis in concert with wet chemistry. The local structure of copper aggregates grown by reducing Cu(II) pentanedionate using synchrotron x-ray beam was studied in situ by x-ray absorption spectroscopy. A detailed analysis of the XANES and EXAFS spectra, compared with DFT calculations and full-potential non-muffin-tin multiple scattering calculations, identified the nanocluster as Cu 13 with icosahedral symmetry. The novel ''charged'' nanoclusters tightly bound to electron-donating amido molecules, which formed as a result of photo-induced deprotonation of ligand amines, were stabilized by irradiation. Monodispersive deposition of nanoclusters was enabled by controlling the type and density of ''monomers'', in remarkable contrast to the conventional growth of metallic nanoparticles.

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“…6(a)), and the structures of 7-atom clusters, predicted to be of pentagonal bipyramidal shape, and 13-atom cluster icosahedral structures, also agree. In the work of Zhang et al 51 melting behaviour investigation of copper clusters of N = 51-56 using MD calculations is performed. It is reported that under 450 K the expected structure of these medium-sized clusters is characterized by the existence of four-shell icosahedral structure (the perfect icosahedron is predicted for cluster consisting of 55 copper atoms, corresponding to the magic number).…”

Section: Coppermentioning

confidence: 99%

Metal Cluster (M2–M60, M = Au, Cu, Ni, Pt) Formation as Investigated Using the Reactive Force Field

Gomzi¹

2012

Jnl of Comp & Theo Nano

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Small to medium-sized metal clusters (M 2 -M 60 , M = Au, Cu, Ni, Pt) were investigated using the reactive force field as implemented in the ReaxFF program within the atom-by-atom addition protocol at 298 K. From descriptions of common properties and by comparison to the available data from the more advanced methods such as DFT and experiments the applied method as well as the developed force fields were validated. It has been found that the applied method represents a reasonably accurate means of predicting structures, and to some extent also the energies of the bare metal clusters. From certain discrepancies found, the need for additional work on force field development for small clusters (2-6 atoms) for Au and Pt force fields is recognized. The work presents the first simulation of the cluster generation for such a large range of atoms in a cluster. It is shown that, under the formation conditions presumed, lowest-energy medium-sized (20-60 atoms) clusters commonly do not achieve their highly-symmetrical structures. This is attributed to the fact that, in this formation regime, the relatively stable subunits formed in previous steps of the cluster evolution are unlikely to disintegrate in successive steps so to be able to contribute to the overall ordering of the larger cluster structures of the higher symmetry. In addition to this, it is possible that these symmetrical structures do not follow the minimum energy generation process.

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Small Copper Clusters in Ar Shells: A Study of Local Structure

Cited by 21 publications

References 56 publications

Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations

Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations

Nanoclusters Synthesized by Synchrotron Radiolysis in Concert with Wet Chemistry

Metal Cluster (<I>M</I><SUB>2</SUB>–<I>M</I><SUB>60</SUB>, <I>M</I> = Au, Cu, Ni, Pt) Formation as Investigated Using the Reactive Force Field

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