Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields
Leung K, Rempe S, Schultz P, Sproviero E, Batista V, Chandross M, Medforth C. Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields. Journal Of The American Chemical Society 2006, 128: 3659-3668. PMID: 16536538, DOI: 10.1021/ja056630o.Peer-Reviewed Original ResearchDensity functional theoryPorphine moleculeTransition metal ion complexesFunctional theoryMetal ion complexesLow-spin ground stateIon spin statesSpin-state orderingIon complexesGold substrateSubstituted porphyrinsDFT calculationsErnzerhof (PBE) exchange correlationCovalent bondingUseful general methodApplied Electric FieldPorphine macrocycleD electronsState orderingPerdew-BurkeAdsorptionMagnetic propertiesExchange correlationSpin statesMn d electrons