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• W3159457564 abstract "Abstract Charge transfer characteristics of single-molecule junctions at the nanoscale, and consequently, their thermoelectric properties can be dramatically tuned by chemical or conformational modification of side groups or anchoring groups. In this study, we used density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) formalism in the linear response regime to examine the thermoelectric properties of a side-group-mediated anthracene molecule coupled to gold (Au) electrodes via anchoring groups. In order to provide a comparative inspection three different side groups, i.e. amine, nitro and methyl, in two different positions were considered for the functionalization of the molecule terminated with thiol or isocyanide anchoring groups. We showed that when the anchored molecule is perturbed with side group, the peaks of the transmission spectrum were shifted relative to the Fermi energy in comparison to the unperturbed molecule (i.e. without side group) leading to modified thermoelectric properties of the system. Particularly, in the thiol-terminated molecule the amine side group showed the greatest figure of merit in both positions which was suppressed by the change of side group position. However, in the isocyanide-terminated molecule the methyl side group attained the greatest thermoelectric efficiency where its magnitude was relatively robust to the change of side group position. In this way, different combinations of side groups and anchoring groups can improve or suppress thermopower and the figure of merit of the molecular junction depending on the interplay between charge donating/accepting nature of the functionals or their position." @default.
• W3159457564 created "2021-05-10" @default.
• W3159457564 creator A5013998748 @default.
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• W3159457564 creator A5081939409 @default.
• W3159457564 date "2021-04-26" @default.
• W3159457564 modified "2023-10-17" @default.
• W3159457564 title "Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups" @default.
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• W3159457564 cites W1974047544 @default.
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• W3159457564 cites W1978658492 @default.
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• W3159457564 cites W1985533810 @default.
• W3159457564 cites W1985763633 @default.
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• W3159457564 doi "https://doi.org/10.1038/s41598-021-88297-2" @default.
• W3159457564 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8076224" @default.
• W3159457564 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33903663" @default.
• W3159457564 hasPublicationYear "2021" @default.
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