First-principles characterization of the structure and electronic structure of alpha-S and Rh-S chalcogenides

We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: Rh(2)S(3), Rh(3)S(4), and Rh(17)S(15). Only the first of these materials of interest for catalysis had been studied previously within this approach. We find that Rh(17)S(15) crystallizes in a Pm3m centrosymmetric structure, as believed experimentally but never confirmed. We show band structures and densities of states for these compounds. Finally, we also investigated the ground-state structure of solid sulfur (alpha-S), one of the few elements that represents a challenge for full first-principles calculations due to its demanding 128-atom unit cell and dispersion interactions between S(8) units.


Published in:
Physical Review B, 80, 21, 214115
Year:
2009
ISSN:
1098-0121
Keywords:
Laboratories:




 Record created 2012-06-29, last modified 2018-09-13


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