Structural Determination of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="italic">β</mml:mi></mml:math>-SiC(100)-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="italic">c</mml:mi><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mo>×</mml:mo><mml:mn>2</mml:mn><mml:mo>)</mml:mo></mml:math>from C-1<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="italic">s</mml:mi></mml:math>Surf

Long, J. P.; Bermudez, V. M.; Ramaker, David E.

doi:10.1103/physrevlett.76.991

Cited by 82 publications

(40 citation statements)

References 19 publications

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“…2 The crystal structure of cubic SiC is the zincblende type and its ͑001͒ surface is silicon-terminated ͓Si-SiC ͑001͔͒ or carbon-terminated ͓C-SiC ͑001͔͒ due to the alternately stacked silicon and carbon layers. Recently, the structures of SiC ͑001͒ surfaces have been studied experimentally [2][3][4][5][6][7][8][9][10][11][12][13] and theoretically. 14 -33 The 2ϫ1 dimer row structures ͓Fig.…”

Section: Introductionmentioning

confidence: 99%

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Multiconfigurational self-consistent field study of the silicon carbide (001) surface

Tamura

Gordon

2003

The Journal of Chemical Physics

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Multiconfigurational self-consistent field calculations have been performed to investigate structural and electronic properties of cubic siliconcarbide (001) (SiC (001)) surfaces. The dimer on silicon-terminated SiC (001) (Si-SiC (001)) is found to be diradical in nature, due to destabilization of the π bond by bending the dimer. Since the SiClattice constant is larger than that of diamond, the >C=C< dimer on the carbonterminated SiC (001) (C-SiC (001)) surface is flatter and its π bond is stronger than those on diamond (001). The bridging dimer on the C-SiC (001) exhibits relatively small multiconfigurational character despite its bent geometry. H2adsorption onto the Si-SiC (001) diradical dimer is more favorable than that onto the partial π bonded Si (001) dimer. As the dimer geometry becomes flatter, the π bond becomes stronger and the H2adsorption on the dimer becomes less favorable. Multiconfigurational self-consistent field calculations have been performed to investigate structural and electronic properties of cubic silicon carbide ͑001͒ ͑SiC ͑001͒͒ surfaces. The dimer on silicon-terminated SiC ͑001͒ ͑Si-SiC ͑001͒͒ is found to be diradical in nature, due to destabilization of the bond by bending the dimer. Since the SiC lattice constant is larger than that of diamond, the ϾCvCϽ dimer on the carbon-terminated SiC ͑001͒ ͑C-SiC ͑001͒͒ surface is flatter and its bond is stronger than those on diamond ͑001͒. The bridging dimer on the C-SiC ͑001͒ exhibits relatively small multiconfigurational character despite its bent geometry. H 2 adsorption onto the Si-SiC ͑001͒ diradical dimer is more favorable than that onto the partial bonded Si ͑001͒ dimer. As the dimer geometry becomes flatter, the bond becomes stronger and the H 2 adsorption on the dimer becomes less favorable.

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Section: Introductionmentioning

confidence: 99%

“…[5][6][7][8][11][12][13] Figure 1͑d͒ shows the bridging carbon dimer structure proposed on the C-SiC ͑001͒ 2ϫ2 surface. 5,8,[11][12][13] The top layer C dimers bridge the second layer Si dimers along the dimer bond in a zigzag pattern. This is different from the partially doublebonded 2ϫ1 dimer row on the diamond ͑001͒ surface.…”

Section: Introductionmentioning

confidence: 99%

Multiconfigurational self-consistent field study of the silicon carbide (001) surface

Tamura

Gordon

2003

The Journal of Chemical Physics

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“…In particular, the (001) surfaces of the cubic polytype β-SiC have been studied with a variety of experimental [3][4][5][6][7][8][9][10][11] and theoretical [12][13][14][15] techniques. At the end of the eighties, it was established that these surfaces are terminated by only one species and a clear assignment of different LEED patterns to either C-or Si-terminated surfaces was given [3].…”

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Reconstruction and Thermal Stability of the Cubic SiC (001) Surfaces

Catellani¹,

Galli²,

Gygi³

1996

Phys. Rev. Lett.

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The (001) surfaces of cubic SiC were investigated with ab-initio molecular dynamics simulations. We show that C-terminated surfaces can have different c(2×2) and p(2×1) reconstructions, depending on preparation conditions and thermal treatment, and we suggest experimental probes to identify the various reconstructed geometries. Furthermore we show that Si-terminated surfaces exhibit a p(2×1) reconstruction at T = 0, whereas above room temperature they oscillate between a dimer row and an ideal geometry below 500 K, and sample several patterns including a c(4×2) above 500 K.Typeset using REVT E X 1

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“…1,2 Such interests are not only due to the technological importance of SiC thin films for advanced device applications, 3 but also due to the unique surface properties of this partly ionic IV-IV compound semiconductor. Indeed, a variety of intriguing surface properties have been reported, such as a Mott-insulating ground state, 4 an exotic carbon bonding, 5,6 a metal-insulator transition, 7 a cellular fluctuation of unit cells, 8 and Si or C onedimensional chains. 9,10 In spite of vigorous investigations performed so far, the atomic structures of the reconstructions of SiC surfaces are still not clear, especially for the Si-rich and Si-terminated 3C-SiC(001) surfaces.…”

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confidence: 99%