All polymers show relatively deep highest occupied molecular orbitals (HOMOs) between −5.48 eV and −5.37 eV.
Possible correlations between experimental inhibition efficiencies and parameters such as dipole moment, highest occupied (EHOMO) and lowest unoccupied (ELUMO) molecular orbitals and the differences between them, HOMO LUMO gap, as well as some structural characteristics were investigated.
Such an adsorption configuration is significantly different from the case of other PAHs, where electronic mixing between molecular orbitals and metal electronic states has been observed.
If n is very large, it follows that the energy separation between neighbouring molecular orbitals is very small and approaches zero as n approaches infinity.
The assignment of the well-defined B- and Q-bands in the solid state to transitions between distinct molecular orbitals is thereby proven to be of practical relevance.
The vinyl spacers provide some distance between the gold electrodes and the central benzene ring to prevent the quenching of the interference effects caused by the strong hybridization between the molecular orbitals and the continuous density of states of the electrodes.
Meanwhile, the odd-even effect in the rectification ratios is attributed to different alignments between frontier molecular orbitals and Fermi energy of electrodes for odd- and even-numbered ferrocenyl-n-alkanethiolates, which is originated from the odd-even dependent coupling strength between the ferrocenyl head group and the adjacent electrode.
The hybridized vibronic electronic structure of the CVB molecules rigidly shifted in energy as a voltage was applied to the device back-gate, thus allowing the electronic local density of states (LDOS) at fixed sample bias to be switched between different molecular orbitals.
Also, molecular electrostatic potential (MEP), front molecular orbitals (FMOs) and the gap potential between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were determined.
