期刊論文

標題 Total Energy Calculations for Silane Dissociative Chemisorption onto Si(100) and Si(111) Surfaces
學年 89
學期 1
出版(發表)日期 2000/08/01
作品名稱 Total Energy Calculations for Silane Dissociative Chemisorption onto Si(100) and Si(111) Surfaces
作品名稱(其他語言)
著者 林志興;郭于慈;陳奇成;李明憲
單位 淡江大學化學學系
出版者 臺北市:中國化學學會
著錄名稱、卷期、頁數 Journal of the Chinese Chemical Society=中國化學會會誌 47(4B), pp.887-894
摘要 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.
關鍵字
語言 英文
ISSN 0009-4536
期刊性質 國內
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產學合作
通訊作者
審稿制度
國別 中華民國
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