High-energy-density pentazolate salts: CaN10 and BaN10
Jianan Yuan, Kang Xia, Juefei Wu, Jian Sun
Topics & Concepts
IonCovalent bondElectron localization functionNitrideMolecular dynamicsChemical physicsAb initioNitrogenDispersion (optics)Charge densityDensity functional theoryComputational chemistryCrystal structure predictionElectron densityAb initio quantum chemistry methodsMaterials scienceChemistryElectronCrystal structureCrystallographyMoleculeNanotechnologyOrganic chemistryPhysicsLayer (electronics)OpticsQuantum mechanicsEnergetic Materials and CombustionBoron and Carbon Nanomaterials ResearchHigh-pressure geophysics and materials