Paramagnetic Silicon Nanoparticles Without Magnetic Ion Doping: An Ab-Initio Study Prediction
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Finite magnetic moments in Si-H nanoparticles (NPs) without magnetic ion doping were observed due to the presence of dangling bonds. Ab-initio methods were employed to investigate the electronic and magnetic properties of such Si-H NPs. It is shown that Si10H15, Si10H14, Si10H13 and the corresponding large size NPs Si20H35, Si20H34 and Si20H33 exhibit 1, 2 and 3 μ B magnetic moments, respectively with a relatively large exchange splitting. It is proposed that paramagnetic materials can be formed by assembling such NPs. Appropriate combinations of these NPs with other NPs or molecules can protect the dangling bond and preserve the magnetic moment.The stability of these paramagnetic Si-H NPs in the presence of water and oxygen is also discussed.
KeywordsSilicon nanoparticles Paramagnetism Dangling bonds Density functional studies
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