Work-function anisotropy in noble metals: Contributions from<b><i>d</i></b>states and effects of the surface atomic structure

Fall, C. J.; Binggeli, N.; Baldereschi, A.

doi:10.1103/physrevb.61.8489

Cited by 61 publications

(47 citation statements)

References 40 publications

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“…41 for the clean Cu(111) and Pb(111) surfaces we estimate a work function of 4.85 and 3.86 eV, respectively, in excellent agreement with the reference values, that are in the range from 4.90 to 5.01 eV 42 for Cu(111), and 3.83 eV for Pb(111). 43 ∆W can be related to the dipole moment induced in the substrate by the presence of the RG adatom, ∆µ, using the Helmholtz equation:…”

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Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory

et al. 2012

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The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using the Maximally Localized Wannier functions, is applied to the study of the adsorption of rare-gas atoms (Ne, Ar, Kr, and Xe) on the Cu(111) and Pb(111) surfaces, at three high-symmetry sites. We evaluate the equilibrium binding energies and distances, and the induced work-function changes and dipole moments. We find that, for Ne, Ar, and Kr on the Cu(111) surface the different adsorption configurations are characterized by very similar binding energies, while the favored adsorption site for Xe on Cu(111) is on top of a Cu atom, in agreement with previous theoretical calculations and experimental findings, and in common with other closepacked metal surfaces. Instead, the favored site is always the hollow one on the Pb(111) surface, which therefore represents an interesting system where the investigation of high-coordination sites is possible. Moreover, the Pb(111) substrate is subject, upon rare-gas adsorption, to a significantly smaller change in the work function (and to a correspondingly smaller induced dipole moment) than Cu(111). The role of the chosen reference DFT functional and of different Van der Waals corrections, and their dependence on different rare-gas adatoms, are also discussed.

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confidence: 69%

Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory

et al. 2012

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“…Our calculated work-functions are smaller than the experimental values [37][38][39]. Our calculated values show a systematic decrease in the work-function for clean surfaces with decrease in coordination of substrate atoms.…”

Section: Iii3 Vibrational Properties and Work-functioncontrasting

confidence: 45%

Comparative study of CO adsorption on flat, stepped, and kinked Au surfaces using density functional theory

et al. 2009

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Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher binding energies. We find trends in adsorption energies to be similar to those reported in experiments and calculations for other metal surfaces. The (532) surface provides insights into these trends because of the availability of a large number of kink sites which naturally have the lowest coordination (6). We also find that, for all surfaces, an increase in CO coverage triggers a decrease in the adsorption energy. Changes in the workfunction upon CO adsorption, as well as the frequencies of the CO vibrational modes are calculated, and their coverage dependence is reported.

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“…We compute  for Au(111) to be 5.55 eV, in good agreement with experimental values and prior calculations. [44] Values of  for BDA-covered Au(111), as shown in Fig. 2b), are all smaller than that of bare Au(111), implying the total effective dipole moments of both BDA adsorbate phases, including both intrinsic and binding-induced contributions, point toward the Au surface [45].…”

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Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles

et al. 2016

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Work-function anisotropy in noble metals: Contributions fromdstates and effects of the surface atomic structure

Cited by 61 publications

References 40 publications

Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory

Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory

Comparative study of CO adsorption on flat, stepped, and kinked Au surfaces using density functional theory

Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles

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