First-principles molecular dynamics study of acetylene adsorption on the Si(001) surface |
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| Institution: | 1. Department of Synthetic Chemistry and Biological Chemistry, Faculty of Engineering, Kyoto University, Kyoto 606-01, Japan;2. Joint Research Center for Atom Technology (JRCAT), 1-1-4 Higashi, Tsukuba, Ibaraki 305, Japan;3. Angstrom Technology Partnership (ATP), 1-1-4 Higashi, Tsukuba, Ibaraki 305, Japan;4. Institute for Fundamental Chemistry, Nishihiraki-cho, Sakyo-ku, Kyoto 606, Japan;1. School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, China;2. Department of Electrical and Computer Engineering, Rutgers University, Piscataway, NJ, 08854, USA;1. Key Laboratory of Biomass Chemical Engineering of Ministry of Education, Department of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China;2. National Key Laboratory of Human Factors Engineering, China Astronaut Research and Training Center, Beijing 100094, China;1. CNR-ISM—Montelibretti Sect., Via Salaria km 29.300, Monterotondo Scalo, 00015 Roma, Italy;2. CNR-ISM—Tito Scalo Sect., Zona Industriale, 85050 Tito Scalo, PZ, Italy;3. Dipartimento di Scienze e Tecnologie Chimiche, Università di Roma “Tor Vergata”, Via della Ricerca Scientifica 1, 00133 Roma, Italy;1. Department of Physics, GC University Layyah Campus Layyah, Pakistan;2. Department of Physics, B.Z. University Multan, Pakistan;3. Department of Electrical Engineering, B. Z. University Multan, Pakistan;4. Department of Physics, KFUEIT Rahim Yar Khan, Pakistan;5. Department of Pathobiology, Faculty of Veterinary Sciences, B. Z. University Multan, Pakistan;6. COMSATS Institute of Information Technology, Defense Road, Lahore 54000, Pakistan |
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| Abstract: | We present a first-principles molecular dynamics study of acetylene adsorption on the Si(001) surface. Acetylene molecules are di-σ bonded to the first layer Si dimers with the adsorption energy of 64.8 kcal/mol. It is elucidated that the CC bond is essentially double bond and the Si dimer bonds are not cleaved. The normal mode analyses well reproduce the experimental results, giving a strong support to our results. |
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