Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n = 5, 7, 10) clusters: A DFT benchmark study
Sadegh Kaviani, Irina Piyanzina, Oleg V. Nedopekin, D. A. Tayurskiı̆
Topics & Concepts
AdsorptionMoleculeNatural bond orbitalCluster (spacecraft)Materials scienceDensity functional theoryComputational chemistryPhysical chemistryCovalent bondChemical physicsCrystallographyChemistryOrganic chemistryComputer scienceProgramming languageGas Sensing Nanomaterials and SensorsBoron and Carbon Nanomaterials ResearchAdvanced Chemical Physics Studies