Carbon lines on the cubic SiC(001) surface

Catellani, Alessandra; Galli, Giulia; Rigolli, Pier Luigi

doi:10.1103/physrevb.62.r4794

Cited by 33 publications

(33 citation statements)

References 21 publications

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“…The ϾCvCϽ dimer geometry on the C-SiC surface ͑001͒ is predicted to be symmetric by the CASSCF calculation, in qualitative agreement with the previous DFT calculations. 23,26,29 Symmetric dimers are also predicted on the diamond ͑001͒ surfaces by theoretical studies. 44,45 The NOON of the C-SiC ͑001͒ dimer orbital is slightly larger ͑i.e., smaller diradical character, stronger bond͒ than that on diamond ͑001͒.…”

Section: B Carbon-terminated Sic "001…mentioning

confidence: 85%

“…This is different from the partially doublebonded 2ϫ1 dimer row on the diamond ͑001͒ surface. [43][44][45] Previous semiempirical, 19 LDA, 22 and GGA 20,24,26,29,32 calculations indicated that the bridging dimer is more stable than the staggered ϾCvCϽ dimer ͓Fig. 1͑c͔͒ on the C-SiC ͑001͒ 2ϫ2 surface, although the difference in energy between the two alternative reconstructions is small.…”

Section: Introductionmentioning

confidence: 99%

“…A 2ϫ1 ϾCvCϽ dimer row was also found on the C-SiC͑001͒ surfaces using STM. 12 Catellani et al 29 investigated the transition from the 2ϫ2 bridging dimer to the 2ϫ1ϾCvCϽ dimer on the C-SiC ͑001͒ surface using DFT calculations. They found that the transition of the first dimer is the most endothermic step, and the subsequent transitions become less endothermic as the coverage of the 2ϫ1ϾCvCϽ dimer increases.…”

Section: Introductionmentioning

confidence: 99%

“…They found that the transition of the first dimer is the most endothermic step, and the subsequent transitions become less endothermic as the coverage of the 2ϫ1ϾCvCϽ dimer increases. 29 The hydrogenated SiC ͑001͒ surfaces have also been studied theoretically 18,19,22 due to the importance of hydrogen for surface fabrications.…”

Section: Introductionmentioning

confidence: 99%

“…While the previous theoretical studies on SiC ͑001͒ surfaces were performed using empirical potentials, 15,16 semiempirical molecular orbital [17][18][19] calculations and DFT 14,[20][21][22][23][24][25][26][27][28][29][30][31][32] calculations, there have been virtually no ab initio calculations 33 performed on these systems. In particular, it may be important to employ multiconfigurational wave functions to describe the structures of SiC ͑001͒ surfaces by analogy with the dimer of the Si ͑001͒ surface, since the latter a͒ Electronic mail: tamura@cphys.s.kanazawa-u.ac.jp b͒ Electronic mail: mark@si.fi.ameslab.gov exhibits significant partial diradical character.…”

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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