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    Title: Total Energy Calculations for Silane Dissociative Chemisorption onto Si(100) and Si(111) Surfaces
    Authors: 林志興;郭于慈;陳奇成;李明憲
    Contributors: 淡江大學化學學系
    Date: 2000-08-01
    Issue Date: 2013-07-29 13:43:35 (UTC+8)
    Publisher: 臺北市:中國化學學會
    Abstract: Total energy calculations based on density functional theory in connection with generalized gradient approximation (GGA) and norm-conserving optimized pseudopotential approximation have been used to investigate the silane chemisorption onto Si(111) and Si(100) surfaces. Firstly, the calculated relaxed surface structure of Si(100)-(2’2) has a different dangling bonds environment from that of the calculated relaxed surface structure of Si(111)-(1’1). Secondly, our calculated results indicate that SiH4 chemisorption onto both Si(100)-(2’2) and Si(111)-(1’1) surfaces are energetically favorable and they lead to the formation of SiH3 and H adsorbed on the Si=Si dimer, I.e. Si(100)-(2’2)(SiH3:H) and the surface dihydride SiH2 and 2H, I.e. Si(111)-(1’1)(SiH2:2H), respectively. Finally, the increase of dangling bond density and the absence of adatom backbond breaking are probably two of the key factors controlling the distinct increase in reaction probability for dissociative chemisorption of SiH4 onto Si(111)-(7’7) due to Si(111)-(7’7) ? Si(111)-(1’1) phase transition at surface temperature greater than 800 °C.
    Relation: Journal of the Chinese Chemical Society=中國化學會會誌 47(4B), pp.887-894
    DOI: 10.1002/jccs.200000120
    Appears in Collections:[化學學系暨研究所] 期刊論文

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