Abstract
It is important to understand the interface of aromatic molecules on semiconductor surfaces because of the rich functionality of such molecules on semiconductor surfaces. The chemisorption of pyrazine molecules on the Si(100)-2×1 surface has been investigated using the B3LYP density functional theory with Si 9 H 12 one-dimer and Si 15 H 16 two-dimer cluster models. The calculated results predict that N -dative bonded-state, C2 = C5 [4+2] and the tightbridge 1,2,5,6 products may coexist on the Si(100)-2×1 surface.
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