Unexpected reconstruction of the α -boron (111) surface

Xiang Feng Zhou, Artem R. Oganov, Xi Shao, Qiang Zhu, Hui Tian Wang

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)

Abstract

We report a novel reconstruction of the α-boron (111) surface, discovered using ab initio evolutionary structure prediction, and show that this unexpected neat structure has a much lower energy than the recently proposed (111)-IR,(a) surface. In this reconstruction, all single interstitial boron atoms bridge neighboring B12 icosahedra by polar covalent bonds, and this satisfies the electron counting rule, leading to the reconstruction-induced metal-semiconductor transition. The peculiar charge transfer between the interstitial atoms and the icosahedra plays an important role in stabilizing the surface.

Original languageEnglish
Article number176101
JournalPhysical Review Letters
Volume113
Issue number17
DOIs
Publication statusPublished - 21 Oct 2014
Externally publishedYes

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