Unexpected reconstruction of the α-boron (111) surface.
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)-I(R,(a)) 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.
School of Physics and Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, China and Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA.
Xiang-Feng
XF
Zhou
Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA and Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region 141700, Russian Federation and School of Materials Science, Northwestern Polytechnical University, Xi'an 710072, China.
Artem R
AR
Oganov
School of Physics and Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, China.
Xi
X
Shao
Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA.
Qiang
Q
Zhu
School of Physics and Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, China and National Laboratory of Solid State Microstructures and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China.
Hui-Tian
HT
Wang