Theoretical investigation of the partial substituent effect of the energy gap of silicon clusters

• Main Authors: Yu-Chang Chien, 簡郁璋
• Other Authors: Bo-Cheng Wang
• Format: Others
• Language: zh-TW
• Published: 2008
• Online Access: http://ndltd.ncl.edu.tw/handle/97064086198534478162

碩士 === 淡江大學 === 化學學系碩士班 === 96 === 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 different full passivated and partial passivated effect for the Td symmetry. We add F-terminations calculation for full passivated in order to compare the calculation results with data which we did in the past. In the part of partial passivated, we choice five sample substituents including CH3-, CH=CH2-, OH-, NH2- and SH- terminations and calculate their HOMO, LUMO and energy gap further. The full passivated calculated optical properties of F and OH passivation in Si35 nanoclusters [Si35F36 and Si35(OH)36], the energy gap is lower then another substituent. In the partial passivated calculated result, the energy gap decreases with increasing the OH substituent and makes the trend become lowest with other substituents.