Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study
Mohsen Doust Mohammadi, Hewa Y. Abdullah, Somnath Bhowmick, George Biskos
Topics & Concepts
NanocagesChemistryNatural bond orbitalAdsorptionIntermolecular forceHOMO/LUMODensity functional theoryComputational chemistryDiazomethaneBasis setPhysical chemistryMoleculeOrganic chemistryCatalysisGas Sensing Nanomaterials and SensorsAdvanced Thermoelectric Materials and DevicesChalcogenide Semiconductor Thin Films