DFT insights into the adsorption mechanism of five-membered aromatic heterocycles containing N, O, or S on Fe(1 1 0) surface
Thong Le Minh Pham, Thanh Khoa Phung, Ho Viet Thang
Topics & Concepts
AdsorptionThiopheneDensity functional theoryComputational chemistryMolecular orbitalCharge densityFuranChemistryNatural bond orbitalMolecular wireCovalent bondPhysical chemistryDensity of statesAromaticityChemical physicsPyrroleMaterials scienceMoleculeOrganic chemistryQuantum mechanicsPhysicsCondensed matter physicsMolecular Junctions and NanostructuresAdvanced Chemical Physics StudiesCorrosion Behavior and Inhibition