Adsorption of methanol, formaldehyde and formic acid on the Si(100)-2 × 1 surface: A computational study

摘要: The adsorption of methanol, formaldehyde and formic acid on the Si(100)-2 × 1 surface have been investigated by means first-principles density functional cluster model calculations ab initio ONIOM calculations. dissociative methanol Si(100) takes place readily, giving rise to Si–OCH3 Si–H species. reaction, occurring barrierlessly ia a stable chemisorbed state transition for dissociation, is highly exothermic. chemisorption also barrierless exothermic with formation 4-member ring –SiCOSi– This result indicates that carbonyl (CO) group can undergo cycloaddition onto Si dimer surface. occurs readily unidentate formate surface species H adatoms. Its exothermicity higher than 60 kcal mol−1. vibrational frequencies produced three C1 molecules calculated compared available experimental data.