350 research outputs found
High-Pressure Synthesis of a Pentazolate Salt
The pentazolates, the last all-nitrogen members of the azole series, have
been notoriously elusive for the last hundred years despite enormous efforts to
make these compounds in either gas or condensed phases. Here we report a
successful synthesis of a solid state compound consisting of isolated
pentazolate anions N5-, which is achieved by compressing and laser heating
cesium azide (CsN3) mixed with N2 cryogenic liquid in a diamond anvil cell. The
experiment was guided by theory, which predicted the transformation of the
mixture at high pressures to a new compound, cesium pentazolate salt (CsN5).
Electron transfer from Cs atoms to N5 rings enables both aromaticity in the
pentazolates as well as ionic bonding in the CsN5 crystal. This work provides a
critical insight into the role of extreme conditions in exploring unusual
bonding routes that ultimately lead to the formation of novel high nitrogen
content species
The Marine Isotope Stage 19 in the mid-latitude North Atlantic Ocean: astronomical signature and intra-interglacial variability
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Thermodynamic ground states of platinum metal nitrides
We have systematically studied the thermodynamic stabilities of various phases of the nitrides of the platinum metal elements using density functional theory. We show that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in which the metal ions occupy simple tetragonal lattice sites, have lower formation enthalpies at ambient conditions than any previously proposed structures. The region of stability can extend up to 17 GPa for PtN{sub 2}. Furthermore, we show that according to calculations using the local density approximation, these new compounds are also thermodynamically stable at ambient pressure and thus may be the ground state phases for these materials. We further discuss the fact that the local density and generalized gradient approximations predict different values of the absolute formation enthalpies as well different relative stabilities between simple tetragonal and the pyrite or marcasite structures
Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition
We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic
topological transition at pressures of about 40 GPa. This topological change of
the Fermi surface manifests itself through anomalous behavior of the Debye
sound velocity, c/a lattice parameter ratio and M\"ossbauer center shift
observed in our experiments. First-principles simulations within the dynamic
mean field approach demonstrate that the transition is induced by many-electron
effects. It is absent in one-electron calculations and represents a clear
signature of correlation effects in hcp Fe
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