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1
Content available remote

Reconstruction of the (001) Surface of Si from Molecular Dynamics

100%
Holender J., Jędrzejek C.
Acta Physica Polonica A
|
1991
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vol. 79
|
issue 1
97-116
EN
The reconstruction of the (001) surface of Si at various temperatures is studied using molecular dynamics with many-body interactions. Two types of potentials were used: the Stillinger-Weber (SW), and Pearson and co-workers Axilrod-Teller type potential (AT). For Stillinger-Weber potential at low temperatures the (2x1) dimer reconstruction is about 0.07 eV per surface atom more preferable than the c(2x2)structure which is in agreement with the experimental reconstruction observed by STM. Contrary, for Axilrod-Teller type potential the c(2x2) structure is lower by 0.2 eV than the (2x1) structure. The silicon surface is stable up to 1500 K, all the dimers remain unbroken but some of them are tilted. The energies of various defects (suggested by STM studies) like single vacancy, two adjacent Si atoms vacancy, dimer vacancy, dimer vacancy with lower layer atoms rebonding and double dimer vacancy are estimated.
2
Content available remote

Reconstruction of the (001) Surface of Si from Molecular Dynamics

100%
Holender J. M., Jędrzejek C.
Acta Physica Polonica A
|
1991
|
vol. 79
|
issue 1
117-120
EN
The reconstruction of the (001) surface of Si at various temperatures is studied using molecular dynamics with many-body interactions. Two types of potentials were used: the Stillinger-Weber (SW), and Pearson and co-workers Axilrod-Teller type potential (AT). For Stillinger-Weber potential at low temperatures the (2x1) dimer reconstruction is about 0.07 eV per surface atom more preferable than the c(2x2)structure which is in agreement with the experimental reconstruction observed by STM. Contrary, for Axilrod-Teller type potential the c(2x2) structure is lower by 0.2 eV than the (2x1) structure. The silicon surface is stable up to 1500 K, all the dimers remain unbroken but some of them are tilted. The energies of various defects (suggested by STM studies) like single vacancy, two adjacent Si atoms vacancy, dimer vacancy, dimer vacancy with lower layer atoms rebonding and double dimer vacancy are estimated.
3
Content available remote

Some Statistical Properties of the Rough Surface

100%
Balcerzak T.
Acta Physica Polonica A
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1993
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vol. 83
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issue 5
597-610
EN
The temperature induced roughening of the solid surface is described by means of a discrete Gaussian model, using integral operator technique. On the basis of the exact statistical identities, the formulae for several local moments, i.e. ⟨hi⟩), ⟨(hi)^{2}⟩ and ⟨hihj⟩ are derived. The results of computer calculations, including surface specific heat, are presented for three lattices with z = 3, 4, and 6. In discussion, some further applications of the presented method are suggested.
4
Content available remote

Density Functional Study of Bulk and Surface Properties of Rhodium Hydride

80%
Sudhapriyanga G., Asvinimeenaatci A., Rajeswarapalanichamy R., Iyakutti K.
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vol. 125
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issue 1
29-35
EN
The electronic properties and structural phase transition of bulk rhodium hydride are analyzed using density functional theory calculations with the generalized gradient approximations. The sequent phase transition is observed in bulk rhodium hydride. The predicted new high pressure phase of rhodium hydride is hexagonal NiAs type. The atomic geometry, adsorption energy, and binding energy of the Rh (111) surface are computed. The calculated surface energy for Rh (111) surface is 1.06349 eV and the maximum adsorption energy is obtained in 6×1 phase as 2.8617 eV. The relaxed geometries show that hydrogen has a strong influence on the interlayer distance.
5
Content available remote

On the Temperature-Dependent Surface Structure of Metals

80%
Bonzel H., Breuer U.
Acta Physica Polonica A
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1992
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vol. 81
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issue 2
265-272
EN
Recent experimental results based on X-ray photoelectron diffraction from a Pb(110) crystal are discussed in terms of surface roughening and surface melting. In comparison to other reports on Pb(110) surface roughening it is recognized that the correct determination of the roughening transition on (110) surfaces of fcc metals may be intrinsically difficult because of anisotropy. A novel technique for investigating the temperature-dependent surface free energy is described. The method involves the quasi-steady-state shape of periodic surface profiles on Au(111) and Au(100) single crystals. First results are reported for two crystallographic zones (111)⟨112⟩ and (100)⟨110⟩ of Au. These results illustrate the strong anisotropy of Δγ/γ of ~23% and ~ 4% at T = 0 K for the (111)⟨112⟩ and (100)⟨110⟩ zones, respectively. The data suggest that the low-index surfaces of Au(111) and (100) are not likely to roughen at T ≤ T_{M}.
6
Content available remote

Thermodynamic Stability of Two Rhombohedral Phases of Si_{0.5}Ge_{0.5} Alloy

80%
Bogusławski P.
Acta Physica Polonica A
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1991
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vol. 80
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issue 2
299-302
EN
Thermodynamic stability of two ordered phases, RS1 and RS2, of Si_{0.5}Ge_{0.5} alloy is considered. Bulk and surface formation enthalpies are calculated using the model Tersoff's potential. RS2 structure is unstable, but its (001) ordered surface is stable against segregation. Properties of RS1 are just the opposite.
7
Content available remote

Review of Surface Relaxation and Reconstruction Phenomena

80%
Zieliński P.
Acta Physica Polonica A
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1996
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vol. 89
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issue 2
251-263
EN
The basic definitions concerning structure of surface are given. The principal experimental methods of the observation of surfaces are reviewed. A possibly heuristic explanation is given of principal theoretical concepts underlying the present understanding of the surface phenomena. The best known and/or understood examples of the surface relaxation, surface reconstruction and roughening are reviewed.
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