1. Predicting three-dimensional icosahedron-based boron B60
- Author
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Tong Chen, Qun Chen, Hui-Tian Wang, Yongjun Tian, Xiang-Feng Zhou, Yu-Ke Tai, Jian Sun, Xi Shao, Xiao Dong, Xiao-Ji Weng, Xin-Ling He, and Guoying Gao
- Subjects
Materials science ,business.industry ,Ab initio ,chemistry.chemical_element ,02 engineering and technology ,021001 nanoscience & nanotechnology ,01 natural sciences ,Semimetal ,Condensed Matter::Materials Science ,Crystallography ,Semiconductor ,chemistry ,Condensed Matter::Superconductivity ,Metastability ,0103 physical sciences ,Physics::Atomic and Molecular Clusters ,Orthorhombic crystal system ,Symmetry (geometry) ,010306 general physics ,0210 nano-technology ,Electronic band structure ,Boron ,business - Abstract
The icosahedron-based bulk boron structures have extremely chemical and structural complexity, and are usually semiconductors at ambient conditions. Here we predict bulk boron phases with a 60-atom orthorhombic unit cell from an ab initio evolutionary structure search, termed as ${\mathrm{B}}_{60}$. The metastable structures can be either a conductor or a semimetal depending on their interstitial atomic positions. In particular, an orthorhombic structure with $Pnma$ symmetry ($Pnma\ensuremath{-}{\mathrm{B}}_{60}$), consisting of ${\mathrm{B}}_{12}$ icosahedra and twisted interstitial two-atom wide boron ribbons, is identified to be a topological node-line semimetal with potential superior electronic transport. The band structure and simulated electron-diffraction pattern of $Pnma\ensuremath{-}{\mathrm{B}}_{60}$ are in satisfactory agreement with the experimental data, suggesting that it may exist in the form of nanomaterials.
- Published
- 2019
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