Ca12O12 nanocluster as highly sensitive material for the detection of hazardous mustard gas: Density-functional theory
Rudi Kartika, Forat H. Alsultany, Abduladheem Turki Jalil, Mustafa Z. Mahmoud, Mohammed N. Fenjan, Halimeh Rajabzadeh
Topics & Concepts
Natural bond orbitalDensity functional theoryChemical physicsMoleculeNanoclustersHOMO/LUMOComputational chemistryAdsorptionBond-dissociation energyChemistryMolecular orbitalMaterials scienceDissociation (chemistry)Atomic orbitalNanotechnologyPhysical chemistryElectronOrganic chemistryPhysicsQuantum mechanicsTrace Elements in HealthPesticide Exposure and ToxicityElectrochemical Analysis and Applications