Total energy and stress of metal and semiconductor surfaces

Payne, Michael; Roberts, Natalie L; Needs, R. J.; Needels, M.; Joannopoulos, J. D.

doi:10.1016/0039-6028(89)90748-6

Cited by 193 publications

(59 citation statements)

References 24 publications

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“…After inserting the calculated values for g and t ͑s͒ [12,13], one obtains for the energy of the homogeneous contraction Dg 24.32 meV/Å 2 , in reasonable agreement with Du el . The relief of the surface stress in a macroscopic measurement is the derivative of the energy change with respect to the area of the ͑1 3 N͒ cell, i.e., using Eq.…”

supporting

confidence: 72%

“…Further minimization of a (very small) strain energy associated with the anisotropy of the stress relief in the soliton reconstruction leads to a secondary ("herringbone") structure of the solitons [11]. Despite the general consensus that the soliton reconstruction is driven by the large tensile stress [12,13] on the Pt(111) [4][5][6]14] and the Au(111) surfaces, there is no direct experimental evidence, e.g., by measurements on the stress relief in the reconstruction.On the reconstructed (100) surfaces of Ir, Pt, and Au, the surface atoms form quasi-hexagonal (hex) commensurate and incommensurate overlayers. The atom density in the surface layer is higher by (20-25)%.…”

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confidence: 99%

“…The stress curves are therefore matched to this common reference point. For purposes of illustration, we have furthermore set the absolute value of the surface stress for the unreconstructed surfaces at 2140 mV to match the 4.56 N͞m and 2.77 N͞m obtained by firstprinciples calculations for the Au(100) and Au(111) surfaces, respectively [12,13,15].…”

mentioning

confidence: 99%

“…where g is the specific energy of the unreconstructed surface, d ϵ ͑a 2 b͒͞a is the relative misfit, and G is the energy to move an atom from the reservoir to the surface [7,12,13]. The misfit can be expressed in terms of the surface stress on this unreconstructed surface as…”

mentioning

confidence: 99%

“…For W 43 meV, which was used for a 2D simulation of the static and dynamic properties of the Au(111) surface [9], one obtains w 00 18.1 N͞m (vs w 00 17.1 N͞m for W 0). With these values for w 00 and W , and the first-principles values for g and t ͑s͒ [12,13] inserted in Eq. (6), one obtains a small energy of Dg 0.013 N͞m ( 0.8 6 0.5 meV/Å 2 ) [30], favoring the unreconstructed phase.…”

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confidence: 99%

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Stress Relief in Reconstruction

et al. 1997

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We report on the first direct measurement of the change of the surface stress in the reconstruction of the Au(111) and the Au(100) surfaces. For both surfaces the reconstruction relaxes the intrinsic tensile stress, by 22% and 5%, respectively. A discussion of the data on the Au(111) surface in the FrenkelKontorova model shows that the energy gain due to the surface stress is not quite large enough to make the reconstructed phase energetically favored without the formation of the secondary herringbone structure of the solitons. On the Au(100) surface, the gain in elastic strain energy is clearly insufficient to cause the surface to reconstruct. [S0031-9007(97) The reconstruction has been discussed frequently using the Frenkel-Kontorova (FK) model [7][8][9][10]: In the onedimensional (1D) version, a chain of atoms (representing the top layer) linked by springs with nearest-neighbor force constant w 00 and "natural" spacing b is placed in a sinusoidal potential with amplitude W ͞2 representing a rigid substrate with periodicity a. The prime feature of the reconstruction, the soliton domain wall, results from energy minimization. Further minimization of a (very small) strain energy associated with the anisotropy of the stress relief in the soliton reconstruction leads to a secondary ("herringbone") structure of the solitons [11]. Despite the general consensus that the soliton reconstruction is driven by the large tensile stress [12,13] on the Pt(111) [4][5][6]14] and the Au(111) surfaces, there is no direct experimental evidence, e.g., by measurements on the stress relief in the reconstruction.On the reconstructed (100) surfaces of Ir, Pt, and Au, the surface atoms form quasi-hexagonal (hex) commensurate and incommensurate overlayers. The atom density in the surface layer is higher by (20-25)%. From firstprinciples calculations, Fiorentini et al. [15] find the surface stress for the unreconstructed (100) surfaces of Ir, Pt, and Au to be even larger than for the (111) surfaces. Furthermore, the stress on the (100) surfaces of the 5d fcc metals Ir, Pt, and Au is also significantly larger than for the (100) surfaces of the corresponding 4d metals. They [15] identify the tensile stress as driving the reconstruction of the (100) surfaces on the 5d metals. Indirect experimental evidence for stress relief in the reconstruction was obtained for the Ir(100) surface [16]. However, neither theory nor experiment could determine the change in the surface stress quantitatively. Without direct information about the actual amount of stress energy relieved in the reconstruction of the (100) surfaces, this interpretation of the origin of the reconstruction is questionable. We dispute it below.In this Letter we report the first measurements of the change in surface stress which accompanies the reconstruction of both the Au(111) and the Au(100) surfaces. The stress measurements were performed in an electrochemical cell, with the crystals immersed in a 0.1 M HClO 4 solution, using the cantilever bending method [17][18][19]; the bendin...

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supporting

confidence: 72%

mentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Stress Relief in Reconstruction

et al. 1997

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Adsorption of Oxygen and Hydrogen on Stepped Si(100) Surface

Salman

Katırcıoğlu

1999

phys. stat. sol. (b)

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We have investigated the electronic band structure of oxygen and hydrogen adsorbed stepped Si(100) surface using the empirical tight binding method (ETB). The total electronic energies of the O‐stepped and H‐stepped Si(100) systems are calculated with a limited number of oxygen and hydrogen atoms separately to find out the most probable adsorption sites of the adatoms in the initial stage of oxidation and hydrogenation.

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Kinetics and Dynamics of Hydrogen Adsorption and Desorption on Silicon Surfaces

Doren

1996

Advances in Chemical Physics

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Total energy and stress of metal and semiconductor surfaces

Cited by 193 publications

References 24 publications

Stress Relief in Reconstruction

Stress Relief in Reconstruction

Adsorption of Oxygen and Hydrogen on Stepped Si(100) Surface

Kinetics and Dynamics of Hydrogen Adsorption and Desorption on Silicon Surfaces

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