Monatomic structures of B, C, N, and O: first-principle study of relative stabilities and bulk moduli

@inproceedings{Sung2001MonatomicSO,
  title={Monatomic structures of B, C, N, and O: first-principle study of relative stabilities and bulk moduli},
  author={James Chien-Min Sung and Benjamin Wu and Stanley Lee and Ming-Fong Tai},
  year={2001}
}
Abstract Relative stabilities and bulk moduli of monatomic structures with coordination numbers 4 (cubic diamond or cd), 6 (simple cubic or sc), 8 (body-centered cubic or bcc), and 12 (face-centered cubic or fcc) for elements B, C, N, and O were calculated based on the first-principles. The structure for each element may be stabilized by the geometrical matching between the coordinated positions and the orbital shape. Thus, all elements favor loosely packed cd structure at low pressures, and… CONTINUE READING
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