期刊
PHYSICAL REVIEW LETTERS
卷 113, 期 17, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.113.176101
关键词
-
资金
- National Science Foundation of China [11174152, 91222111]
- National 973 Program of China [2012CB921900]
- Program for New Century Excellent Talents in University [NCET-12-0278]
- Fundamental Research Funds for the Central Universities [65121009]
- National Science Foundation [EAR-1114313, DMR-1231586]
- DARPA [W31P4Q1310005, W31P4Q1210008]
- DOE [Computational Materials and Chemical Sciences Network (CMCSN) Project] [DE-AC02-98CH10886]
- Government of Russian Federation [14.A12.31.0003]
- Foreign Talents Introduction and Academic Exchange Program [B08040]
- DOE-BES [DE-AC02-98CH10086]
We report a novel reconstruction of the alpha-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)-I-R, ((alpha)) surface. In this reconstruction, all single interstitial boron atoms bridge neighboring B-12 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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据