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.
Keywords: band structure ; catalysis ; crystal structure ; crystal symmetry ; crystallisation ; density functional theory ; diamagnetic materials ; electronic density of states ; enthalpy ; ground states ; magnetic ; semiconductors ; rhodium compounds ; space groups ; sulphur ; reduction reaction applications ; bilbao crystallographic server ; ray-absorption spectroscopy ; transition-metal sulfides ; crystal-structure ; oxygen reduction ; electrocatalysts ; sulfur
Record created on 2012-06-29, modified on 2016-08-09