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- W2094786136 abstract "The adsorption and decomposition of C2N2 on the Si(100)-2 × 1 surface have been calculated by the hybrid density functional B3LYP method with Si9H12 and Si15H16 as single- and double-dimer models, respectively. The result of our single-dimer surface model calculation shows that the surface reaction started from a single N atom of C2N2 molecularly adsorbed on one silicon atom of the dimer. From the result of bond distance changes and vibrational frequency analysis, this process occurs by direct interaction of the C⋮N group with a silicon dangling bond. Two different reaction paths follow; the first path occurs by the adjoined carbon atom adsorption producing four-member-ring product −Si−N−C−(CN)Si−, similar to the HCN molecule adsorbing sideway on this surface. The other path occurs by the adsorption of the second nitrogen atom with another Si atom producing a six-member-ring product, −Si−N−C−C−N−Si−. The mechanisms for the decomposition of these adsorbates have been elucidated. The result of our calculati..." @default.
- W2094786136 created "2016-06-24" @default.
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- W2094786136 date "2005-04-01" @default.
- W2094786136 modified "2023-10-14" @default.
- W2094786136 title "Adsorption and reaction of N2H4 on Si(100)-2×1: A computational study with single- and double-dimer cluster models" @default.
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- W2094786136 doi "https://doi.org/10.1016/j.susc.2005.02.003" @default.
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