INTEGRABLE BOUNDARY CONDITIONS FOR THE q-DEFORMED EXTENDED HUBBARD MODEL

Ge, Xiangyu

doi:10.1142/s0217984999000634

Cited by 16 publications

(24 citation statements)

References 18 publications

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“…15, except that Ford et al 14 found an adsorption energy of −0.81 eV for top NO at 0.25 ML due to the perpendicular configuration employed in their study. The present results are slightly different previous results, 11,12,15,16 which are mainly due to the differences in computational parameters. For example, three-layer slab was used in Ref.…”

Section: B Energeticscontrasting

confidence: 99%

“…The identification of the bonding strength and adsorption site preferences of the mentioned molecular species on TM surfaces is crucial in obtaining an atom-level picture of catalytic activities. The adsorption of NO on the Pt͑111͒ surface has been widely addressed in experimental [3][4][5][6][7][8][9][10] and theoretical studies, [11][12][13][14][15][16][17] however, even for this apparent "simple" and well-defined system, several questions remain open and in debate. In this work, we will report a systematic investigation of the adsorption of NO on the Pt͑111͒ surface employing first-principles calculations.…”

Section: Introductionmentioning

confidence: 99%

“…The structure models, namely, ͑2 ϫ 2͒-NO͑fcc͒, ͑2 ϫ 2͒-2NO͑fcc+ top͒, and ͑2 ϫ 2͒-3NO͑fcc+ top+ hcp͒, are supported by the first-principles calculations. [11][12][13][14][15][16][17] We want to point out that the mechanism that drives the occupation of the top sites by NO at coverages higher than 0.25 ML remains unclear. Aizawa et al 12 suggested that the relaxations of the topmost Pt͑111͒ layers determine the stability of the fcc+ top structure at 0.50 ML, however, only modest variation of the interlayer spacing induced by NO adsorption ͑about 1% to 3%͒ was reported in that work.…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface

et al. 2009

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In this work, we report a first-principles investigation of the energetics, structures, electronic properties, and core-level shifts of NO adsorption on the Pt͑111͒ surface. Our calculations are based on density functional theory within the framework of the ultrasoft pseudopotential plane-wave and the all-electron projected augmented-wave methods. We found that at 0.25, 0.50, and 0.75 monolayer, NO adsorbs preferentially in the fcc, fcc+ top, and fcc+ top+ hcp sites, respectively. The geometric parameters, adsorption energies, vibrational frequencies, and work-function changes are in good agreement with the experimental data. The interaction between NO and Pt͑111͒ was found to follow a donation-back-donation process, in which the NO states donate electrons to the substrate Pt d states, while the substrate Pt d states back donate to the NO states. Though there is an overall net charge transfer from the substrate to the NO adsorbate regardless of the adsorption sites and coverages, the spatial redistribution of the transferred electron is site dependent. The charge accumulation for NO in the top sites occurs closer to the surface than NO in the hollow sites, which results in the reduction of the Pt͑111͒ surface work function for the top NO but an increase for the hollow NO. The core-level shifts of the topmost surface Pt atoms coordinated with top and hollow NO molecules at different coverages are in excellent agreement with experiments. In contrast, the N 1s core-level shifts between top and hollow NO ͑ϳ0.7 eV͒ deviated significantly from the zero shift found in experiments. Our analysis indicates that the difference may come from the thermal vibration and rotation of adsorbed NO on the Pt͑111͒ surface.

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Section: B Energeticscontrasting

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface

et al. 2009

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“…The Pt, C, and O pseudopotentials have been tested for the platinum bulk and for isolated CO molecular properties and in previous calculations. 23,24 At 500 eV plane wave cutoff, the calculated CO bond length, bond energy, and harmonic frequency are 1.138 Å, 11.39 eV, and 2200 cm Ϫ1 , respectively, and are in good agreement with experimental results ͑1.128 Å, 11.12 eV, and 2170 cm Ϫ1 25 ͒. The GGA calculated lattice constant of 3.968 Å for Pt was used in the calculations.…”

supporting

confidence: 67%

Surface diffusion potential energy surfaces from first principles: CO chemisorbed on Pt{110}

King

1999

The Journal of Chemical Physics

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Lateral potential energy curves for the chemisorption of CO on Pt{110} (1×1) and (1×2) along different azimuthal directions have been calculated using density functional theory slab calculations. In contrast to the simple models almost universally used, the results along 〈11̄0〉 show that there is a barrier of ∼0.15 eV between bridge and atop sites. Both bridge and atop sites are local minima. Diffusion along 〈100〉 on the (1×1) surface is strongly inhibited by a barrier ⩾1.2 eV. Quasielastic helium atom scattering data require reanalysis in the light of these results. The free energy, determining the most stable site at finite temperatures, includes a significant vibrational entropy term in the atop site.

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“…The N-O and N-Pt surface distances of 1.225 and 2.045 Å, respectively, were adopted according to the work of Ge and King. 35 The molecular orbitals used for the CI calculation were determined by restricted Hartree-Fock calculations of the cationic cluster, NO-Pt 9 + . We used the CDW-type broken-symmetry HF solution, because the symmetric orbitals showed singlet instability.…”

Section: Transition Dipole Moments Of Substrate-to-substrate and Smentioning

confidence: 99%

Photoinduced coherent adsorbate dynamics on a metal surface: Nuclear wave-packet simulation with quasi-diabatic potential energy curves using an open-boundary cluster model approach

Yasuike

Nobusada

2009

Phys. Rev. B

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We present a nuclear wave-packet simulation of photoinduced coherent adsorbate dynamics on a metal surface with quasi-diabatic potential energy curves obtained from our recently developed open-boundary cluster model approach. Photoexcitation to the resonant adsorbate state and the subsequent ultrafast decay to the electronically excited substrate states were found to cause a coherent vibration of the adsorbate on the metal surface. This process competes with a Raman scattering process, which is generally believed to explain the coherent adsorbate vibration. These two mechanisms induce vibrations with a common frequency, and therefore cannot be distinguished from each other in a frequency-domain experiment. However, they can be distinguished by determining the initial vibrational phase through a time domain experiment such as ultrafast pump-probe spectroscopy. We further demonstrate that for near-resonant excitation the oscillation amplitude induced by our proposed mechanism largely exceeds the amplitude due to the Raman mechanism.

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INTEGRABLE BOUNDARY CONDITIONS FOR THE q-DEFORMED EXTENDED HUBBARD MODEL

Cited by 16 publications

References 18 publications

Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface

Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface

Surface diffusion potential energy surfaces from first principles: CO chemisorbed on Pt{110}

Photoinduced coherent adsorbate dynamics on a metal surface: Nuclear wave-packet simulation with quasi-diabatic potential energy curves using an open-boundary cluster model approach

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