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The impact of an external electric field on methanol adsorption on XB11N12 (X=B, Co, Ni) nano-cages: A DFT and TD-DFT study

H.Y. Ammar, Kh.M. Eid, H.M. Badran

2021Journal of Physics and Chemistry of Solids26 citationsDOI

Topics & Concepts

HOMO/LUMODensity functional theoryAdsorptionBoron nitrideBand gapNatural bond orbitalMaterials scienceDopingDensity of statesChemistryPhysical chemistryAnalytical Chemistry (journal)Computational chemistryNanotechnologyCondensed matter physicsMoleculeOrganic chemistryPhysicsOptoelectronicsBoron and Carbon Nanomaterials ResearchMXene and MAX Phase Materials2D Materials and Applications
The impact of an external electric field on methanol adsorption on XB11N12 (X=B, Co, Ni) nano-cages: A DFT and TD-DFT study | Litcius