Physical Chemistry Chemical Physics · 2023 · 10 citations · 65 references
Natural SciencesChemistryPhysicsPhysical ChemistrySupramolecular ChemistryTransport PhenomenaElectronic Transport ModelingHost-guest ChemistryIntermolecular InteractionsMolecular InteractionsOrganic Electronic MaterialsConductanceHost ChemistryHost-guest ComplexationHost-guest InteractionsHost-guest RelationsSupramolecular Interactionsπ Interactionsπ-π Interactions
) curves of the complexes were estimated. The conductance values increased when the guests were embedded inside the host cavity. Notably, the complex G7⊂H has the maximum conductance value. Overall, this study provided the electron transport of the PAH inclusion host-guest complex through π-π interaction and provided a direction for the fabrication of future supramolecular molecular devices.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
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Projector augmented-wave method
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