Adsorption behavior of hydrogen selenide gas on the surfaces of pristine and Ni-doped X12Y12 (X=Al, B and Y=N, P) nano-cages: a first-principles study
Antu Das, Palash Dhali, Adita Afrin Oishi, Debashis Roy, Ali Shokuhi Rad, Md. Mehade Hasan
Topics & Concepts
NanocagesChemistryNatural bond orbitalDensity functional theoryAdsorptionDopingPhysical chemistryFullereneHOMO/LUMOComputational chemistryChemical physicsMoleculeMaterials scienceOrganic chemistryOptoelectronicsCatalysisBoron and Carbon Nanomaterials ResearchFullerene Chemistry and Applications2D Materials and Applications