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    題名: 矽團簇取代基效應對能隙影響之理論計算研究
    其他題名: Theoretical investigation of the substituent effect of the energy gap of silicon clusters
    作者: 王鑑知;Wang, Chien-chih
    貢獻者: 淡江大學化學學系碩士班
    王伯昌;Wang, Bo-cheng
    關鍵詞: 矽團簇;理論計算;取代基效應;silicon clusters;computational chemistry;energy gap;substituent effect;SIESTA
    日期: 2007
    上傳時間: 2010-01-11 02:41:41 (UTC+8)
    摘要: 使用SIESTA搭配B3LYP的方法來研究矽團簇取代基效應對其光學特性造成的影響,取代的方式是全取代。對於Td點群的矽團簇,選擇Si35X36來進行計算。選用的取代基有H、CH3、C2H5、C3H7、C2H3、OH、OCH3、NH2、CH2NH2、CN、SH、C3H6SH、C60,來計算取代後矽團簇的HOMO、LUMO與能隙值。計算結果得到烷基類取代矽團簇時能隙的大小相似,且均比氧化物、氮化物與硫化物取代能隙來的高。烷基類對能隙的影響力很小,且一般拉電子基取代會造成矽團簇的能隙產生紅位移的現象。對於Ih點群的矽團簇,則針對Si20X20進行計算,最後得到的結果與Td點群的矽團簇相似。
    For the investigation of the optical properties of Si nanoclusters as a function of surface passivation, we carried out a B3LYP/SIESTA calculation in the Si35 core clusters with full passivated. For the Td symmetry,we calculated Si35X36.We predict the effect that different full alkyl-,C2H3- , OH-, NH2-, CH2NH2-, OCH3-, SH-, C3H6SH- ,C60 and CN-terminations have on the calculated HOMO, LUMO and energy gap. The calculated optical properties alkyl passivation Si35 nanoclusters [Si35(CH3)36, Si35(C2H5)36 and Si35(C3H7)36] are closed to one another, and are higher than those of oxide, nitride and sulfide passivations Si35 clusters. Concludly, the alkyl passivant weakly affect the optical gaps and the electron-withdrawing passivants generate the red-shifted for the energy gap of silicon nanoclusters.
    顯示於類別:[化學學系暨研究所] 學位論文

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