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Showing 1 to 4 of 4 for “"Fermi energies"”.
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Electronic properties of nano and molecular quantum devices
… β values are found to be higher when the contact Fermi energies are close to the middle of the HOMO−LUMO gap but decrease as the Fermi energies approach resonance with either the occupied or unoccupied frontier orbitals. The different conductance and β values between MES, PC, and TCB have been …
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Quantum and classical dynamics of molecular scale structures
… the two situations due to the difference in Fermi energies relative to the frontier orbitals of the molecules. Furthermore, the electrical conductance in the graphene–molecule–Au junction leading to an increase in the electrical conductance compared with Au–molecule–Au junctions, which …
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Outer-core emission spectroscopy of the heavy alkalis and alkali-alkali metal alloys
… and scale in width in close proportion to the Fermi energies. An exception is the MND ""x-ray edge anomaly"" response below threshold which decreased from Na to Cs and, for each alkali, is less pronounced then the corresponding feature in absorption. The spin orbit partner intensity ratio, J3/2 …
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Application of density functional theory and machine learning in the prediction of efficient catalysts for the oxidative coupling of methane with reduced CO2 production at low temperature
… data includes the catalyst components' bandgap, Fermi energy and magnetic moment. Variations of a dataset comprising experimental conditions, experiment performance and electronic catalyst properties were used to build a dataset for data modelling and analysis as well as ML analysis for the …