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- W1970776632 abstract "The zero-bias conductance of the neutral, doubly protonated, and doubly deprotonated porphyrin molecules used as molecular junctions between gold electrodes is investigated by using a Green’s function formalism combined with density functional theory calculations. The probability for an electron to scatter through the porphyrin is predicted to be significantly increased by the protonation or the deprotonation, and the molecule could be used as a switch controlled by the pH. The shapes and energies of the frontier orbitals are used to rationalize these results." @default.
- W1970776632 created "2016-06-24" @default.
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- W1970776632 date "2006-08-01" @default.
- W1970776632 modified "2023-10-16" @default.
- W1970776632 title "Theoretical study of a neutral, doubly protonated, and doubly deprotonated porphyrin dithiolate used as a molecular switch" @default.
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- W1970776632 doi "https://doi.org/10.1016/j.chemphys.2006.03.039" @default.
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