教師資料查詢 | 類別: 期刊論文 | 教師: 林志興 LIN, JYH-SHING (瀏覽個人網頁)

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
ISSN0009-4536
期刊性質國內
收錄於
產學合作
通訊作者
審稿制度
國別中華民國
公開徵稿
出版型式,電子版,紙本
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