Theoretical Investigations On Pyrazine Molecule's Chemisorption On The Si(100)-2×1 Surface

As the dimension of semiconductor devices approach the molecular scale, an atomic level understanding of the surface chemical processes involved in semiconductor fabrication becomes increasingly valuable. Moreover, the incorporation of new inorganic and organic materials into semiconductor devices can be facilitated if a systematic relationship between the electronic structure of semiconductor surfaces and their relativities toward inorganic and organic compounds can be developed. Therefore, quantum chemistry associated with surface analytical techniques is used to investigate the key surface reactions involved in the growth and functionalization of group-IV semiconductor surfaces. Our studies of the chemistry of organic functional groups at the semiconductor surfaces show that the reactivity of semiconductor surfaces can be treated within a localized molecular framework. Our calculations on adsorption of pyrazine at the Si(100)-2×1 surface have contributed to the elucidation of the selectivity and competition of mutli-functional organic molecule at the semiconductor surface. The density functional theory with the present Si₉H₁2 and Si₁₅H₁₆ cluster models was carried out to investigate adsorption mechanisms of pyrazine at the Si(100)-2×1 surface. The results predict the possible coexistence of N-dative bonded-state,C2=C5[4+2] and tight-bridge_{1 ,2,5,6} products at the Si(100)-2×1 surface.