Pseudoatomic charge constraints governing the distribution of the partial charge densities. The atoms and force-field pseudoatoms in the hexagonal and cubic boron nitride crystals
Sergey V. Kartashov, Robert R. Fayzullin
Topics & Concepts
ChemistryPartial chargeCharge (physics)Charge densityElectronElementary chargePauli exclusion principleBoron nitridePopulationKinetic energyAtomic physicsSuperposition principleField (mathematics)Condensed matter physicsEffective nuclear chargeForce field (fiction)Molecular physicsNitrideDelocalized electronAtomic orbitalCoulomb's lawElectrostaticsElectronic structureChemical physicsDiffusionElectron localization functionElectron densityCoulombPhysicsDistribution functionQuantumDensity functional theoryQuantum mechanicsBoron and Carbon Nanomaterials ResearchGraphene research and applicationsAdvanced Chemical Physics Studies