Structural and relative stabilities, electronic properties and possible reactive routing of osmium and ruthenium borides from first-principles calculations.

@article{Wang2013StructuralAR,
  title={Structural and relative stabilities, electronic properties and possible reactive routing of osmium and ruthenium borides from first-principles calculations.},
  author={Yachun Wang and Tiankai Yao and Li-Min Wang and Jinlei Yao and Hui Li and Jingwu Zhang and Huiyang Gou},
  journal={Dalton transactions},
  year={2013},
  volume={42 19},
  pages={7041-50}
}
First-principles calculations are employed to provide a fundamental understanding of the structural features and relative stability, mechanical and electronic properties and possible reactive route for osmium and ruthenium borides. The structural searches and calculations of the formation enthalpy identify a low-energy monoclinic phase for OsB3 with P2(1)/m symmetry, an orthorhombic phase for OsB4 with Pmmn symmetry, an orthorhombic phase for RuB3 with Pnma symmetry and a hexagonal phase for… CONTINUE READING
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