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首页> 外文期刊>Journal of theoretical & computational chemistry >Manipulating performance of a molecular wire with chemical modification and external electric field
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Manipulating performance of a molecular wire with chemical modification and external electric field

机译：具有化学修饰和外部电场的分子线的操纵性能

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摘要

In this work, a detailed theoretical investigation of the substituent groups effect on the geometric and electronic properties of the newly proposed molecular wire has been performed with the DFT-B3LYP/6-31G* level of theory by considering the influence from the external electric field (EF). The results show that the performance of molecular wire is very sensitive to the electron donating (-NH_2 and -OH), electron withdrawing (-NO_2 and -F) groups and external EF intensities. The energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), ELUMO-EHOMO (HLG) in all cases decreased, furthermore, the electron withdrawing -NO_2 group had a much lower HLG than the other substituted groups. Results of this study indicate that the substitutions and external electric field can be used to tune the properties of a molecular scale device effectively.
机译：在这项工作中，已考虑到外部电场的影响，以DFT-B3LYP / 6-31G *理论水平对取代基对新提出的分子线的几何和电子性质的影响进行了详细的理论研究（EF）。结果表明，分子线的性能对给电子（-NH_2和-OH），吸电子（-NO_2和-F）基团以及外部EF强度非常敏感。在所有情况下，最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO），ELUMO-EHOMO（HLG）之间的能隙减小，而且，吸电子-NO_2基团的HLG比其他取代基的低得多组。这项研究的结果表明，取代和外部电场可用于有效地调节分子规模器件的性能。

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