Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces

Furthmüller, J.; Hafner, J.; Kresse, Georg

doi:10.1209/0295-5075/28/9/008

Cited by 63 publications

(29 citation statements)

References 20 publications

(8 reference statements)

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“…III. In contrast to some earlier studies, 7,11,12 we predict that there are no surface states in the bulk band gap for all coverages у 1.…”

Section: Introductioncontrasting

confidence: 99%

“…7, 11, 12, and 14. The quantitative agreement with the latter is good, in particular with the ab initio studies 11,12,14 in which the C-H bond length is also found to be longer for the dihydride unit.…”

Section: Equilibrium Atomic Structuressupporting

confidence: 76%

“…8͒ and Ϫ5.436 eV/SS. 11,12 We expect, therefore, the TBM to give reliable geometries and reasonable estimates of energy changes.…”

Section: Tight-binding Model and Parametrizationmentioning

confidence: 92%

“…That the bare C͑100͒ surface undergoes a reconstruction, forming rows of surface dimers and giving a ͑2ϫ1͒ pattern in low-energy electron diffraction ͑LEED͒ experiments, 2,3 is now established beyond reasonable doubt. Of the various possible hydrogenated surfaces, the monohydrogenated surface (ϭ1) is certainly the best understood, with all theoretical studies [4][5][6][7][8][9][10][11][12][13][14] predicting surface dimers with one H atom bonded to each constituent C atom, again giving a ͑2ϫ1͒ LEED pattern. Higher coverages have also been studied by theory ͓ϭ1.33 ͑Refs.…”

Section: Introductionmentioning

confidence: 99%

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Atomic and electronic structure of the diamond (100) surface: Reconstructions and rearrangements at high hydrogen coverage

1997

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The atomic and electronic structure of the diamond ͑100͒ surface has been investigated theoretically via a semiempirical tight-binding model for a range of hydrogen coverages. Model parameters for C-C interactions have been taken from the work of Goodwin ͓J. Phys. Condens. Matter 3, 3869 ͑1993͔͒, while new parameter sets have been determined for C-H and H-H interactions. The model gives results for the clean and monohydrogenated surfaces in good agreement with previous studies, but different features have been identified for higher H coverages. When the H coverage is sufficiently high, the substrate lattice is found to distort in order to reduce steric repulsions between dihydride units. As an important example, we obtain two structures for the dihydrogenated surface that are significantly more stable than those proposed previously. For H coverages intermediate between the monohydrogenated and dihydrogenated surfaces, stable geometries consisting of monohydrogenated dimer units and dihydride units are found. In contrast, geometries that include isolated monohydride units, such as have been previously investigated, are found to be thermodynamically and kinetically unstable. Tight-binding molecular dynamics is used to illustrate a mechanism for the rapid removal of isolated monohydride units. The electronic structures of the surfaces are described via the total and partial electronic densities of state, which are obtained directly from the tight-binding Hamiltonian. For the monohydrogenated surface and higher coverages, the stable geometries are found to yield no states in the bulk band gap.

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“…III. In contrast to some earlier studies, 7,11,12 we predict that there are no surface states in the bulk band gap for all coverages у 1.…”

Section: Introductioncontrasting

confidence: 99%

Section: Equilibrium Atomic Structuressupporting

confidence: 76%

“…8͒ and Ϫ5.436 eV/SS. 11,12 We expect, therefore, the TBM to give reliable geometries and reasonable estimates of energy changes.…”

Section: Tight-binding Model and Parametrizationmentioning

confidence: 92%

Section: Introductionmentioning

confidence: 99%

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Atomic and electronic structure of the diamond (100) surface: Reconstructions and rearrangements at high hydrogen coverage

1997

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“…1, along with the canting angle in the canted (1 1):2H phase. Our results are also similar to those of Furthm uller et al 14 and Zhang et al 15 for the structures they had considered. …”

Section: A Structuressupporting

confidence: 92%

Theoretical study of hydrogen-covered diamond (100) surfaces: A chemical-potential analysis

Hong

Chou

1997

Phys. Rev. B

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The bare and hydrogen-covered diamond (100) surfaces were investigated through pseudopotential density-functional calculations within the local-density approximation. Di erent coverages, ranging from one to two, were considered. These corresponded to di erent structures including 1 1, 2 1, and 3 1, and di erent hydrogen-carbon arrangements including monohydride, dihydride, and con gurations in between. Assuming the system was in equilibrium with a hydrogen reservoir, the formation energy of each phase was expressed as a function of hydrogen chemical potential. As the chemical potential increased, the stable phase successively changed from bare 2 1 to (2 1):H, to (3 1):1.33H, and nally to the canted (1 1):2H. Setting the chemical potential at the energy per hydrogen in H2 and in a free atom gave the (3 1):1.33H and the canted (1 1):2H phase as the most stable one, respectively. However, after comparing with the formation energy of CH4, only the (2 1):H and (3 1):1.33H phases were stable against spontaneous formation of CH4. The former existed over a chemical potential range ten times larger than the latter, which may explain why the latter, despite of having a low energy, has not been observed so far. Finally, the vibrational energies of the C H stretch mode were calculated for the (2 1):H phase.

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Structure of dimers at the C(100), Si(100) and Ge(100) surfaces

Kang

1999

Surf. Interface Anal.

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We have performed density functional calculations using cluster models of the C(100), Si(100) and Ge(100) surfaces. We find that the ground‐state geometry is strongly dependent upon the constraints imposed during geometry optimization and also can be affected significantly by the cluster size in the range of cluster sizes typically used for such calculations. Our calculations show that the ground state has a symmetric dimer geometry for the carbon surface and an asymmetric dimer geometry for the silicon and germanium surfaces. This is in agreement with the latest first‐principles slab calculations and, for silicon, is also consistent with experimental results. Several previous cluster calculations favour a symmetric dimer on the silicon surface. Our results show that inappropriate geometry constraints or inadequate cluster size may have led to a symmetric ground state in these calculations. The change in energy of the cluster as a function of the dimer buckling angle is also investigated for all three surfaces. We find that dimer buckling is driven by a lowering of the kinetic energy of the electrons. We also observed that the dimer electron density is qualitatively different between the carbon surface on the one hand and the silicon and germanium surfaces on the other. We rationalize this in terms of the small core size of the carbon atom and relate it to the different ground‐state dimer symmetry found for the C(100) surface as opposed to Si(100) and Ge(100) surfaces. Copyright © 1999 John Wiley & Sons, Ltd.

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Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces

Cited by 63 publications

References 20 publications

Atomic and electronic structure of the diamond (100) surface: Reconstructions and rearrangements at high hydrogen coverage

Atomic and electronic structure of the diamond (100) surface: Reconstructions and rearrangements at high hydrogen coverage

Theoretical study of hydrogen-covered diamond (100) surfaces: A chemical-potential analysis

Structure of dimers at the C(100), Si(100) and Ge(100) surfaces

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