Quantum confinement and surface chemistry of 0.8–1.6 nm hydrosilylated silicon nanocrystals

作者: Xiao-Dong Pi , Rong Wang , De-Ren Yang

DOI: 10.1088/1674-1056/23/7/076102

关键词: Quantum dotHydrosilylationAlkeneDensity functional theoryGround statePotential wellHOMO/LUMOChemistryPhotochemistryExcited state

摘要: In the framework of density functional theory (DFT), we have studied electronic properties alkene/alkyne-hydrosilylated silicon nanocrystals (Si NCs) in size range from 0.8 nm to 1.6 nm. Among alkenes with all kinds groups considered this work, only those containing —NH2 and —C4H3S lead significant hydrosilylation-induced changes gap between highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO) an Si NC at ground state. The quantum confinement effect is dominant for alkene-hydrosilylated NCs At excited state, prevailing surface chemistry occurs smallest (0.8 nm) hydrosilylated —C4H3S. Although alkyne hydrosilylation gives rise a more than alkene hydrosilylation, remains alkyne-hydrosilylated However, induced by conjugated alkynes strong enough prevail over that confinement.

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