Theoretical investigation of isomer stability in platinum–palladium nanoalloy clusters

Lloyd, Lesley D.; Johnston, Roy L.; Salhi, Saı̈d; Wilson, Nicholas T.

doi:10.1039/b313811a

Cited by 87 publications

(80 citation statements)

References 50 publications

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“…Palladium and platinum have commercial and technological importance for chemical engineering, electronics, dentistry, medicine, and fashion [18][19][20] . Their thermal physics is interesting to compare because they lie in the same column of the periodic table, with similar electronic and phonon band structures.…”

Section: Introductionmentioning

confidence: 99%

Phonon anharmonicity and components of the entropy in palladium and platinum

Shen

Tang

et al. 2016

Phys. Rev. B

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Inelastic neutron scattering was used to measure the phonon density of states in fcc palladium and platinum metal at temperatures from 7 K to 1576 K. Both phonon-phonon interactions and electronphonon interactions were calculated by methods based on density functional theory (DFT), and were consistent with the measured shifts and broadenings of phonons with temperature. Unlike the longitudinal modes, the characteristic transverse modes had a nonlinear dependence on temperature owing to the requirement for a population of thermal phonons for upscattering. Kohn anomalies were observed in the measurements at low temperature, and were reproduced by calculations based on DFT. Contributions to the entropy from phonons and electrons were assessed and summed to obtain excellent agreement with prior calorimetric data. The entropy from thermal expansion is positive for both phonons and electrons, but larger for phonons. The anharmonic phonon entropy is negative in Pt, but in Pd it changes from positive to negative with increasing temperature. Owing to the position of the Fermi level on the electronic DOS, the electronic entropy was sensitive to the adiabatic electron-phonon interaction in both Pd and Pt. The adiabatic EPI depended strongly on thermal atom displacements.

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Section: Introductionmentioning

confidence: 99%

Phonon anharmonicity and components of the entropy in palladium and platinum

Shen

Tang

et al. 2016

Phys. Rev. B

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“…In our previous work, we found that certain GM are considerably more difficult to find than others -for example P t 12 P d 12 [3,4], which was chosen as the test example for developing an improved algorithm. To this end, the standard GA program has been modified to include biasing of the initial population and the use of a "predator" operator to remove certain local minima from the population.…”

Section: Introductionmentioning

confidence: 99%

“…Here we describe the improvement of our GA for studying nanoalloy clusters, such as those of palladium (Pd) and platinum (Pt) [3,4], using the Gupta manybody potential [5] to describe the Pd-Pd, Pd-Pt and Pt-Pt interactions. In our previous work, we found that certain GM are considerably more difficult to find than others -for example P t 12 P d 12 [3,4], which was chosen as the test example for developing an improved algorithm.…”

Section: Introductionmentioning

confidence: 99%

Development of a Genetic Algorithm for Optimization of Nanoalloys

Lloyd

Johnston

Salhi

2004

Genetic and Evolutionary Computation – GECCO 2004

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“…The coverage of the PtPd nanoparticles on the nanotube surface was within a range of 2.1-17.4%. They can be considered single-crystal alloys 12 or imperfect ones (Fig. 1c).…”

Section: Resultsmentioning

confidence: 99%

Influence of supported PtPd nanoparticles on the tensile strength of individual multi-walled carbon nanotubes: strength decrease by the interaction of metal and nanotube

et al. 2017

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The interface bonding strength between carbon nanotubes (CNTs) and the metal matrix in CNT/metal composites can be increased by depositing metal particles onto the CNT surface. However, theoretical calculations have revealed that metals having an affinity with CNTs formed bonds between the metal and carbon atoms, such that the tensile strength of the CNTs was decreased. Here, we investigated the influence of supported PtPd nanoparticles on the tensile strength of individual multi-walled CNTs (MWCNTs) in situ by scanning electron microscopy. The obtained results revealed that the average tensile strength of individual MWCNTs with deposited PtPd nanoparticles was slightly lower than that of the as-grown MWCNTs. Since X-ray photoelectron and Raman scattering spectroscopic data showed bonds between the PtPd nanoparticles and the MWCNTs, the slight decrease in the tensile strength observed for the PtPd nanoparticle-supported individual MWCNTs can be attributed to the induction of local distortions in the nanotube structure caused by the covalent bonds between the nanoparticles and the CNT basal plane.

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Theoretical investigation of isomer stability in platinum–palladium nanoalloy clusters

Cited by 87 publications

References 50 publications

Phonon anharmonicity and components of the entropy in palladium and platinum

Phonon anharmonicity and components of the entropy in palladium and platinum

Development of a Genetic Algorithm for Optimization of Nanoalloys

Influence of supported PtPd nanoparticles on the tensile strength of individual multi-walled carbon nanotubes: strength decrease by the interaction of metal and nanotube

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