Quantum-size effect in thin Al(110) slabs

Kiejna, A.; Peisert, J.; Scharoch, P.

doi:10.1016/s0039-6028(99)00510-5

Cited by 57 publications

(54 citation statements)

References 31 publications

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“…This size dependence is in a general agreement with the experimental results [1] and self-consistent calculations for extended thin Al slabs [20] and cylindrical Al and Na wires [19,21]. However, there is a disagreement with the results of [15,16,17,18].…”

Section: Resultssupporting

confidence: 82%

“…[14], the above approaches have been criticised. Detailed computations [15,16,17,18,19,20,21] (including ab initio calculations) performed to date do not yield an unequivocal conclusion about size dependence of the work function of isolated slabs and wires. In addition, amplitudes of the work function oscillations are larger than in experiment.…”

Section: Introductionmentioning

confidence: 98%

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Energetics of metal slabs and clusters: The rectangular-box model

2005

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An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the expansion is analyzed. Size dependences of the work function and electronic elastic force for Au and Na slabs are calculated. It is concluded that the work function of low-dimensional metal structure is always smaller that of semi-infinite metal sample.A mechanism for the Coulomb instability of charged metal clusters, different from Rayleigh's one, is discussed. The two-component model of a metallic cluster yields the different critical sizes depending on a kind of charging particles (electrons or ions). For the cuboid clusters, the electronic spectrum quantization is taken into account. The calculated critical sizes of Ag 2− N and Au 3− N clusters are in a good agreement with experimental data. A qualitative explanation is suggested for the Coulomb explosion of positively charged Na n+ N clusters at 3≤ n ≤5.

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Section: Resultssupporting

confidence: 82%

Section: Introductionmentioning

confidence: 98%

Energetics of metal slabs and clusters: The rectangular-box model

2005

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“…For the supported overlayer system, V ps ͑z͒ has two contributions, one from the Pb overlayer and the other from the Cu͑111͒ substrate. The free electronlike character of Pb at the Fermi level justifies the use of the stabilized jellium or averaged pseudopotential 27,45,46 approach to model Pb. In practice, the jellium model allows us to simulate any Pb overlayer thickness.…”

Section: A Construction Of the Pseudopotentialmentioning

confidence: 99%

“…First-principles atomistic approaches [23][24][25][26][27][28][29][30][31] or jellium models [32][33][34][35][36] have been used. Usually, because of the high computational demand, the substrate is not included, and the electronic structure is calculated for a slab describing the overlayer only.…”

Section: Introductionmentioning

confidence: 99%

Self-consistent study of electron confinement to metallic thin films on solid surfaces

Ogando¹,

Zabala

Chulkov

et al. 2005

Phys. Rev. B

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All material supplied via Aaltodoc is protected by copyright and other intellectual property rights, and duplication or sale of all or part of any of the repository collections is not permitted, except that material may be duplicated by you for your research use or educational purposes in electronic or print form. You must obtain permission for any other use. Electronic or print copies may not be offered, whether for sale or otherwise to anyone who is not an authorised user.Powered by TCPDF (www.tcpdf.org)Self-consistent study of electron confinement to metallic thin films on solid surfaces We present a method for density-functional modeling of metallic overlayers grown on a support. It offers a useful tool to study nanostructures, combining the power of self-consistent pseudopotential calculations with the simplicity of a one-dimensional approach. The model is illustrated for Pb layers grown on the Cu͑111͒ surface. The analysis provides the strength of the electron confinement barriers in thin slabs with accuracy, supporting the interpretation of the quantum well state spectra measured by scanning tunneling spectroscopy. On the other hand, it offers a benchmark to check the simple analytical models commonly used in the literature to study metallic films on semiconducting or metallic surfaces. As a result, some deficiencies are detected in the applicability of those models, which often lead to an overestimation of the number of wetting layers. Finally, an improved formula is proposed.

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“…The effect of this shell structure on the physical properties was recognized already in early jellium slab calculations 7 and the stability as a function of the thickness was discussed on the basis of density-functional-theory ͑DFT͒ calculations already two decades ago. 8 Later jellium and pseudopotential calculations [9][10][11][12][13] have dealt with quantum size effects in unsupported metallic slabs. For example, the pseudopotential-slab calculation by Materzanini et al 12 enlightened the origin of the double ML periodicity in apparent heights, and they discussed also the importance of the strain induced by the Cu substrate.…”

mentioning

confidence: 99%

Quantum size effects in Pb islands on Cu(111): Electronic structure calculations

Ogando¹,

Zabala

Chulkov

et al. 2004

Phys. Rev. B

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The appearance of "magic" heights of Pb islands grown on Cu(111) is studied by self-consistent electronic structure calculations. The Cu(111) substrate is modeled with a one-dimensional pseudopotential reproducing the essential features, i.e. the band gap and the work function, of the Cu band structure in the [111] direction. Pb islands are presented as stabilized jellium overlayers. The experimental eigenenergies of the quantum well states confined in the Pb overlayer are well reproduced. The total energy oscillates as a continuous function of the overlayer thickness reflecting the electronic shell structure. The energies for completed Pb monolayers show a modulated oscillatory pattern reminiscent of the super-shell structure of clusters and nanowires. The energy minima correlate remarkably well with the measured most probable heights of Pb islands. The proper modeling of the substrate is crucial to set the quantitative agreement.

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Quantum-size effect in thin Al(110) slabs

Cited by 57 publications

References 31 publications

Energetics of metal slabs and clusters: The rectangular-box model

Energetics of metal slabs and clusters: The rectangular-box model

Self-consistent study of electron confinement to metallic thin films on solid surfaces

Quantum size effects in Pb islands on Cu(111): Electronic structure calculations

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