A theoretical study of HN3 reaction with the C(1 0 0)-2×1 surface

Lü, Xin; Fu, Gang; Wang, Nanqin; Zhang, Qianer; Lin, Ming‐Chang

doi:10.1016/s0009-2614(01)00708-4

Cited by 15 publications

(6 citation statements)

References 28 publications

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“…A C 9 H 12 cluster model has been employed to represent a dimer site on the C(100)-2 × 1 surface. This cluster model in combination with the B3LYP density functional method was also used in the theoretical studies of the Diels−Alder cycloaddition of 1,3-butadiene on the C(100)-2 × 1 surface 16,17 and the reaction of HN 3 with the C(100)-2 × 1 surface . For some cases, a C 21 H 22 cluster representing three adjacent dimers from a single dimer row 16 has been used to investigate the effect of cluster size.…”

Section: Computational Detailsmentioning

confidence: 99%

A DFT Study of the 1,3-Dipolar Cycloadditions on the C(100)-2 × 1 Surface

Lü

Wang

et al. 2001

J. Org. Chem.

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The 1,3-dipolar cycloadditions (1,3-DCs) of a series of 1,3-dipolar molecules onto the C(100)-2 x 1 surface have been investigated by means of hybrid density functional B3LYP method in combination with cluster model approach. It was found that 1,3-DCs on the C(100)-2 x 1 surface are more favorable over their molecular analogues both thermodynamically and kinetically. The enhancement of the reactivity on the surface due to the reduced overlap between the p(pi) orbitals of the surface C=C dimer should be important for the semiconductor industry because it might lead to a breakthrough in the fabrication of diamond films at low temperature.

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Section: Computational Detailsmentioning

confidence: 99%

A DFT Study of the 1,3-Dipolar Cycloadditions on the C(100)-2 × 1 Surface

Lü

Wang

et al. 2001

J. Org. Chem.

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“…Indeed, recently, great effort has been devoted to understanding how organic molecules react with the surfaces of diamond. [13][14][15][16][17][18][19][20][21][22] For instance, experimentally, Hovis et al 13 carefully investigated the nature of [2+2] cycloaddition reaction on C, Si, and Ge surfaces, they predicted that cycloaddition reactions analogous to those observed previously on Si and Ge surfaces also take place on diamond surfaces; the lower reaction probability on diamond (001) is likely associated with its larger band gap and the absence of dimer tilting. 13 Theoretically, it was predicted that 1,3-dipolar cycloadditions of a series of 1,3-dipolar molecules onto the C(100) surface are much more favorable over their molecular analogues both thermodynamically and kinetically.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Investigation of Product Distribution following Reaction of Acrylonitrile on Diamond (001)-2×1 Surface

et al. 2006

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The reaction of acrylonitrile with the C(001)-2 x 1 surface has been investigated by employing density functional cluster model calculations. The calculations revealed eight possible reaction pathways for acrylonitrile with the surface dimer. Full geometry optimized structures were obtained for all adducts, including intra- and interdimer reaction products. These results were analyzed in terms of both the total energy values and the detailed optimized geometries. We find that the reaction of acrylonitrile with the diamond (001) surface occurs primarily through its nonpolar C=C group and the intradimer [2+2](cc) product is the dominant product. All these results are in good agreement with the experimental work by Schwartz. It is noteworthy that the isomerization process plays an important role in the chemisorption process. Both intradimer [4+2] product and interdimer [2+2](cc) product can isomerize to the intradimer [2+2](cc) product. The present study shows that the isomerization between intradimer [4+2] product and intradimer [2+2](cc) product is slightly favorable over the direct path to formation of the intradimer [2+2](cc) product.

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“…The bonding within the surface dimer can be described in terms of a strong σ-bond and a weaker π-bond, analogous to the bonding within the CC double bond of simple alkenes. Previous experimental and theoretical studies showed that the surface dimers, similar to simple alkenes, are subject to Diels−Alder reactions with conjugated dienes , and 1,3-dipolar cycloadditions . Moreover, the π-bonding within the surface dimer is weaker than that in ethylene, due to the nonplanar geometry on the surface dimer, giving rise to a higher reactivity of the surface dimer.…”

Section: Introductionmentioning

confidence: 99%

Hydroboration of C(100) Surface, Fullerene, and the Sidewalls of Single-Wall Carbon Nanotubes with Borane

et al. 2003

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Hydroboration of three allotropes of carbon, i.e., diamond (100) surface, [60]fullerene, and single-wall carbon nanotubes (SWNTs), with borane (BH(3)) has been explored by means of quantum chemical calculations. The calculations predicted that the hydroboration of C(60) and the C(100)-2x1 surface occurs readily, whereas the hydroboration of the sidewall of an armchair (5,5) SWNT is thermoneutral with a barrier height of 11.5 kcal/mol. This suggests that sidewall hydroboration, if viable, would be highly reversible on the (5,5) SWNT. The as-hydroborated carbonous materials can be good starting points for further chemical modification and manipulation of these carbonous materials, given the abundant chemistry of organoboranes.

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A theoretical study of HN3 reaction with the C(1 0 0)-2×1 surface

Cited by 15 publications

References 28 publications

A DFT Study of the 1,3-Dipolar Cycloadditions on the C(100)-2 × 1 Surface

A DFT Study of the 1,3-Dipolar Cycloadditions on the C(100)-2 × 1 Surface

Density Functional Theory Investigation of Product Distribution following Reaction of Acrylonitrile on Diamond (001)-2×1 Surface

Hydroboration of C(100) Surface, Fullerene, and the Sidewalls of Single-Wall Carbon Nanotubes with Borane

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