DFT Investigations About Pyrazine Molecules on Si(100)-2×1 Surface*

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 Si9H12 one-dimer and Si15H16 two-dimer cluster models. The calculated results predict that N-dative bonded-state, C2 = C5 [4+2] and the tightbridge1,2,5,6 products may coexist on the Si(100)-2×1 surface.