利用基于密度泛函理论的第一性原理,对不同直径和浓度Au掺杂Si纳米线的态密度和磁性进行了计算.结果表明:杂质Au的形成能随Si纳米线直径的增大和掺杂浓度的降低而下降,这说明直径越小的Si纳米线掺杂越困难,杂质浓度越高的Si纳米线越不稳定.其磁性是由于Au d轨道和Si p轨道的p-d耦合而产生的；改变Au的掺杂浓度可改变Si纳米线的带隙,也改变了其磁矩的大小.
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