The hydrogenated and bare diamond (110) surface: a combined LEED-, XPS-, and ARPES study

Maier, Florian; Graupner, Ralf; Hollering, M.; Hammer, Lutz; Ristein, J.; Ley, L.

doi:10.1016/s0039-6028(99)01010-9

Cited by 37 publications

(22 citation statements)

References 24 publications

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“…For (111) this prediction is in contradiction to photoemission experiments which yield a gap of at least 0.5 eV in the surface band [4]. For the clean (110) surface no conclusive results concerning a gap in the surface band structure have been obtained so far, although the dispersion of the occupied surface states deviates markedly from the theoretical prediction indicating that also this surface has non-metallic character [5].…”

Section: Surface States and Reconstructionsmentioning

confidence: 57%

“…The surface states and the reconstructions have been investigated during the last decade as well theoretically [1 to 3] as experimentally [4,5]. Band structure calculations based on the density functional theory on the one hand and electron scattering and spectroscopic experiments on the other have essentially given a consistent picture of the three main crystallographic surfaces which is summarized in Table 1.…”

Section: Surface States and Reconstructionsmentioning

confidence: 99%

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Surface Electronic Properties of Diamond

Ristein

Maier

Riedel

et al. 2000

phys. stat. sol. (a)

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The influence of surface states, defects and adsorbates on the electronic properties of diamond surfaces are discussed. As far as surface states and reconstructions are concerned the principal crystallographic surfaces, (100), (111) and (110), are essentially understood in their adsorbate free form and also when terminated by hydrogen. The role of surface defects is addressed and the correlation between the position of the surface Fermi level and the concentration of surface defects is discussed quantitatively for p-type diamond. Hydrogen passivation leads to a negative electron affinity of diamond surfaces due to a dipole layer which is induced by the heteropolar carbon± hydrogen bonds of the surface atoms. This aspect is discussed quantitatively. Finally, an experiment in which photoelectron spectroscopy and in situ conductivity measurements were combined to elucidate the surface conductivity of diamond is described and analyzed.

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Section: Surface States and Reconstructionsmentioning

confidence: 57%

Section: Surface States and Reconstructionsmentioning

confidence: 99%

Surface Electronic Properties of Diamond

Ristein

Maier

Riedel

et al. 2000

phys. stat. sol. (a)

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“…1(A)), which consists of zigzag chains of carbon atoms having some -bond character (bondlength ∼1.43 Å), 54 does not reconstruct after annealing even to >1300 K 55 though such high temperatures may begin to induce graphitization. 56 Heating the hydrogen-terminated C(110)-H(1 × 1) surface ( Fig. 1(B)) to >1400 K yields a dehydrogenated "clean" but unreconstructed C(110)-(1 × 1) surface, 57 with the C-C bondlength in the zigzag chain increasing to 1.51 Å.…”

Section: Partially Dehydrogenated Nanocarbonmentioning

confidence: 99%

Structural Stability of Clean, Passivated, and Partially Dehydrogenated Cuboid and Octahedral Nanodiamonds Up to 2 Nanometers in Size

Tarasov¹,

Izotova²,

Alisheva³

et al. 2011

j comput theor nanosci

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The use of precisely applied mechanical forces to induce site-specific chemical transformations is called positional mechanosynthesis, and diamond is an important early target for achieving mechanosynthesis experimentally. The next major experimental milestone may be the mechanosynthetic fabrication of atomically precise 3D structures, creating readily accessible diamond-based nanomechanical components engineered to form desired architectures possessing superlative mechanical strength, stiffness, and strength-to-weight ratio. To help motivate this future experimental work, the present paper addresses the basic stability of the simplest nanoscale diamond structures-cubes and octahedra-possessing clean, hydrogenated, or partially hydrogenated surfaces. Computational studies using Density Functional Theory (DFT) with the Car-Parrinello Molecular Dynamics (CPMD) code, consuming ∼1,466,852.53 CPU-hours of runtime on the IBM Blue Gene/P supercomputer (23 TFlops), confirmed that fully hydrogenated nanodiamonds up to 2 nm (∼900-1800 atoms) in size having only C(111) faces (octahedrons) or only C(110) and C(100) faces (cuboids) maintain stable sp 3 hybridization. Fully dehydrogenated cuboid nanodiamonds above 1 nm retain the diamond lattice pattern, but smaller dehydrogenated cuboids and dehydrogenated octahedron nanodiamonds up to 2 nm reconstruct to bucky-diamond or onion-like carbon (OLC). At least three adjacent passivating H atoms may be removed, even from the most graphitization-prone C(111) face, without reconstruction of the underlying diamond lattice.

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“…In case of the (111) surface with one dangling bond (db) per surface atom (-the alternative cut resulting in a three db surface is not observed experimentally-) the monovalent hydrogen atoms simply saturate all carbon bonds in the bulk terminated configuration (C(111)1x1:H) and thus prevent any reconstruction [5]. The same holds for the (110) surface [6], again with one dangling bond per surface atom, but two surface atoms per unit cell (C(110)1x1:2H). On the contrary, the (100) surface with two db's per surface atom does not allow both to be terminated by hydrogen due to their mutual repulsion.…”

Section: Surface States and Surface Defectsmentioning

confidence: 99%

The Physics of Hydrogen-Terminated Diamond Surfaces

Ristein

2005

AIP Conference Proceedings

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The hydrogenated and bare diamond (110) surface: a combined LEED-, XPS-, and ARPES study

Cited by 37 publications

References 24 publications

Surface Electronic Properties of Diamond

Surface Electronic Properties of Diamond

Structural Stability of Clean, Passivated, and Partially Dehydrogenated Cuboid and Octahedral Nanodiamonds Up to 2 Nanometers in Size

The Physics of Hydrogen-Terminated Diamond Surfaces

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