Edge-driven transition in surface structure of nanoscale silicon

Details Edge-driven transition in surface structure of nanoscale silicon Edge-driven transition in surface structure of nanoscale silicon

1998-05-26

arxiv.org/abs/cond-mat/9805343v1

Physical Review B, Volume 57, page 11923 (1998)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.57.11923

We present an ab initio exploration of the phenomena which will become important for freestanding structures of silicon as they are realized on the nanoscale. We find that not only surface but also edge effects are important considerations in structures of dimensions on the order of 3 nm. Specifically, for long nanoscale silicon bars, we find two competing low-energy reconstructions with a transition from one to the other as the cross section of the bar decreases. We predict that this size-dependent phase transition has a signature in the electronic structure of the bar but little effect on elastic properties.

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