2010
DOI: 10.2320/matertrans.m2009295
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First-Principles Study on Stability and Electronic Structures of Pt-Rh Bimetallic Nanoparticles

Abstract: Energetic stability and electronic structures of Pt atoms in Pt-Rh nanoparticle is investigated by first-principles calculation. Pt atom energetically prefer surface sites (vertex, edge, and (100)) rather than subsurface and core site, which is attributed to lower Pt surface energy compared with Rh. Vertex of nanoparticle is the most favorable site for Pt atom, which has lowest coordination numbers. Band center of d-state electronic contribution for Pt atom measured from the Fermi energy exhibit negative depen… Show more

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Cited by 12 publications
(14 citation statements)
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“…This can be attributed to the fact that Pt atoms segregate to sites with lower coordination number in order to decrease surface energy of the nanoparticle in terms of effective medium approximation up to 2nd order moment. 39) This tendency perfectly holds for cuboctahedral nanoparticles as described in Table 1, while it has an exception for icosahedron: Edge sites with higher coordination number of Z ¼ 8 have larger on-site energy in negative sign than vertex sites with lower coordination number of Z ¼ 6. In order to interpret this, we exhibit average interatomic distances for the Pt 1 Rh 54 and Rh 55 nanoparticles as described in Table 1.…”
Section: Resultsmentioning
confidence: 69%
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“…This can be attributed to the fact that Pt atoms segregate to sites with lower coordination number in order to decrease surface energy of the nanoparticle in terms of effective medium approximation up to 2nd order moment. 39) This tendency perfectly holds for cuboctahedral nanoparticles as described in Table 1, while it has an exception for icosahedron: Edge sites with higher coordination number of Z ¼ 8 have larger on-site energy in negative sign than vertex sites with lower coordination number of Z ¼ 6. In order to interpret this, we exhibit average interatomic distances for the Pt 1 Rh 54 and Rh 55 nanoparticles as described in Table 1.…”
Section: Resultsmentioning
confidence: 69%
“…Most of the interaction energies (8 of 9) exhibit positive sign with larger value compared with that in negative sign, indicating that Pt-Pt pairs are energetically unfavored and Pt-Rh unlike-atom pairs are favored in the PtRh nanoparticles, which is an ordering tendency similar to the bulk Pt-Rh alloy as well as the Pt-Rh cuboctahedral nanoparticle. 29,39) Another important point in Fig. 6 is that E I{J s are in one-order smaller than Pt on-site energies described in Table 1.…”
Section: Resultsmentioning
confidence: 99%
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