Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

Zarechnaya, E. Yu.; Skorodumova, Natalia V.; Simak, Sergey; Johansson, Börje; Isaev, É. I.

doi:10.1016/j.commatsci.2007.12.018

Cited by 54 publications

(37 citation statements)

References 54 publications

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“…As reported in Table 4, our PPs agree with previously reported results [106,107]. All calculations were carried out using a TZP basis set, and with the GGA exchange-correlation functional.…”

Section: Dimerssupporting

confidence: 58%

Systematic pseudopotentials from reference eigenvalue sets for DFT calculations

Rivero

García‐Suárez

Pereñiguez

et al. 2015

Computational Materials Science

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a b s t r a c tPseudopotential-based Density-Functional Theory (DFT) permits the calculation of material properties with a modest computational effort, besides an acknowledged tradeoff of generating and testing pseudopotentials that reproduce established benchmark structural and electronic properties. To facilitate the needed benchmarking process, here we present a pragmatic method to optimize pseudopotentials for arbitrary materials directly from eigenvalue sets consistent with all-electron results. This method thus represents a much needed pragmatic route for the creation and assessment of sensitive pseudopotentials for DFT calculations that has been exemplified within the context of the SIESTA code. Comprehensive optimized pseudopotentials, basis sets, and lattice parameters are provided for twenty chemical elements in the bulk, and for both LDA and GGA exchange-correlation potentials. This method helps addressing the following issues: (i) the electronic dispersion and structural properties for Ge, Pd, Pt, Au, Ag, and Ta better agree with respect to all-electron results now, (ii) we provide the expected metallic behavior of Sn in the bulk -which comes out semiconducting when using available pseudopotentials, (iii) we create a validated pseudopotential for LDA-tungsten, and (iv) we create the first Bi pseudopotential for SIESTA that reproduces well-known electron and hole pockets at the L and T points. We investigated the transferability of these pseudopotentials and basis sets, and predict a new phase for two-dimensional tin as well.

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Section: Dimerssupporting

confidence: 58%

Systematic pseudopotentials from reference eigenvalue sets for DFT calculations

Rivero

García‐Suárez

Pereñiguez

et al. 2015

Computational Materials Science

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show abstract

“…The calculated bond length for the gas-phase Pt 2 molecule, 2.335 Å, is consistent with the distance of 2.33 Å from previous theoretical work employing the same code and functional. 37 It is also in very good agreement with a recently reported experimental value of 2.33 297(44) Å determined by means of highresolution laser-induced fluorescence spectroscopy. 38 However, the PW91 functional overestimates the stability of the Pt dimer (with the ground state featuring two unpaired electrons): it predicts a value of 3.80 eV for the dissociation energy with respect to two Pt atoms in the triplet state, which is 0.7 eV higher than the experimental value of 3.14 eV reported by Airola and Morse.…”

Section: Gas-phase Platinum Dimersupporting

confidence: 90%

On the adsorption and formation of Pt dimers on the CeO2(111) surface

Bruix

Nazari

Neyman

et al. 2011

The Journal of Chemical Physics

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The direct adsorption of Pt(2) dimers on CeO(2)(111) and their formation from isolated adsorbed Pt atoms have been studied using periodic slab model calculations based on density functional theory and including the so-called on-site Hubbard parameter (GGA + U). In the most stable configuration Pt(2) is found to be almost parallel to the surface; the electronic ground state is closed shell and there is no evidence of charge transfer towards or from the surface. The formation of Pt(2) from two single adsorbed Pt atoms involves a rather small energy barrier of ~0.10 eV only. On the contrary, dissociation of adsorbed Pt(2) requires to overcome a considerable barrier of ~1.43 eV. This indicates that once Pt(2) is formed it will remain on the surface, thus likely triggering the growth of larger supported Pt particles.

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“…Simulations of palladium nanowires find stable side‐on H 2 adsorption and facile H 2 dissociation; and suggest their ability to dissociate water . Preliminary systematic studies of monoatomic chains suggest that Pt and Au are particularly likely to form such chains . Progress in the synthesis of ultrathin gold nanowires makes these studies particularly timely …”

Section: Introductionmentioning

confidence: 99%

Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

Determan

Moncho

Janesko

2015

Int. J. Quantum Chem.

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We present a systematic density functional theory (DFT) study of the structure and catalytic activity of group 10 (Ni, Pd, Pt) and group 11 (Cu, Ag, Au) coinage metal nanoribbons. These infinite, periodic, quasi‐one‐dimensional structures are conceptually important as intermediates between small metal clusters and close‐packed metal surfaces, and have been shown experimentally to be practical catalysts. We find that nanoribbons have significantly higher predicted H2 dissociation activity than close‐packed metal surfaces consistent with their lower coordination numbers. Computed periodic trends are reasonable, with late transition states and low barriers for H2 dissociation over late group 10 nanoribbons, suggesting their promise as practical catalysts. These trends are consistent with the isolated nanoribbons' computed molecular electrostatic potentials. Calculations also predict nearly linear Brønsted–Evans–Polanyi relationships between the nanoribbons' H2 dissociation energies and dissociation barriers. We also test new meta‐generalized gradient approximation (GGA) and hybrid DFT approximations for H2 dissociation over these nanoribbons. These new functionals increase the (generally underestimated) dissociation barriers predicted by standard GGAs, motivating their continued application in surface chemistry. © 2015 Wiley Periodicals, Inc.

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Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

Cited by 54 publications

References 54 publications

Systematic pseudopotentials from reference eigenvalue sets for DFT calculations

Systematic pseudopotentials from reference eigenvalue sets for DFT calculations

On the adsorption and formation of Pt dimers on the CeO2(111) surface

Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

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