Characterization of a candidate multi-pole molecular switch using computational techniques |
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Authors: | Davood Farmanzadeh Hassan Sabzyan |
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Institution: | (1) Department of Chemistry, University of Isfahan, Isfahan, 81746-73441, I., R. Iran |
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Abstract: | An organic molecule, designed in this study, is proposed as a candidate molecular switch and characterized using the B3LYP/6-31G*
computational method. Structural and electronic properties of this molecular switch (M) and its singly charged (M+ and M−) species in their lowest and the first higher spin states are calculated and analyzed. Molecular volume and electronic spatial
extent (ESE) of this nanoswitch undergo negligibly small changes (<2%) upon charging. Furthermore, the small difference between
the calculated dipole moments of the M+ and M− species shows that switching between negative and positive poles does not significantly affect the charge transfer performance
of this molecular switch. Natural bond orbital (NBO) and spin density distributions are also calculated and analyzed. A preliminary
study on the response of the proposed molecular switch to the external electric field approves its function as a multi-pole
nanoswitch controlled by a bias voltage.
Figure Electron transfer scheme and arrangement of the π-electrons in the turn-on state of the candidate multi-pole molecular switch. |
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Keywords: | B3LYP Charge distribution Molecular switch Nano-electronics Nano-switch Spin density |
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