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• W2945132908 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 ($Pnmaensuremath{-}{mathrm{B}}_{60}$), 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 $Pnmaensuremath{-}{mathrm{B}}_{60}$ are in satisfactory agreement with the experimental data, suggesting that it may exist in the form of nanomaterials." @default.
• W2945132908 created "2019-05-29" @default.
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• W2945132908 date "2019-05-23" @default.
• W2945132908 modified "2023-10-15" @default.
• W2945132908 title "Predicting three-dimensional icosahedron-based boron <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi mathvariant=normal>B</mml:mi><mml:mn>60</mml:mn></mml:msub></mml:math>" @default.
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• W2945132908 doi "https://doi.org/10.1103/physrevb.99.184111" @default.
• W2945132908 hasPublicationYear "2019" @default.
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