| Abstract
| - The influence of the ligands H, CH3, OH, and F on the preferred geometric structure of passivated siliconnanoclusters was investigated by ab initio density functional calculations. Si10L16 has enough ligands to allowthe silicon core to form the bulk Si like structure often anticipated to be present in silicon nanoparticles. Ourcalculations confirm that H and CH3 ligands do favor being uniformly spread over the Si core to form theexpected passivated nanoparticle structures. However, we find the more electronegative F or OH ligands tomore strongly favor forming SiL3 groups thereby causing the bulk Si like analog to be appreciably higher inenergy. Similar structural trends were also found when comparing the relative energies of L2SiSiL2 againstLSiSiL3 with the same series of ligands L. The calculations suggest that to theoretically understand theproperties, such as the bright photoluminescence, of passivated Si nanoclusters is going to require a modelwhich takes into account the appropriate structural features of the particle.
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