• 作者： 儲三陽
• 作者服務機構： 國立清華大學化學系
• 中文摘要： 本文以ASED-MO方法探討乙烯和乙炔吸附在（111)矽面之行為。兩者均顯示以π鍵和兩矽原子鍵結的di-σ構造最為穩定。兩者鍵結強度約為兩個電子伏特。乙炔之計算振動頻率和實驗結果甚為吻合。但是乙烯之結果並不滿意。
• 英文摘要： Theoretical studies of acetylene and ethylene adsorption on Si(111) based on the ASED-MO theoryare reported. The two systems show a similar behavior that the most stable configurations are the ones ofa di-σ nature with π orbitals interacting with two Si atoms, resulting in a binding energy of about 2 eV ineach case. The calculated vibrational frequencies for the di-σ configurations are in good agreement withrecent experimental assignments for acetylene. A less satisfactory result is obtained for ethylene.
• 中文關鍵字： chemisorption; Si(111) surface; vibrational frequency; binding energy
• 英文關鍵字： --