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- W2239629002 abstract "We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The non-equilibrium Green's function (NEGF) technique has been implemented on the density functional tight-binding (DFTB) code to perform computations of the electronic transport properties of molecular devices. The NEGFs are used to compute the electronic density self-consistently with open boundary condition naturally encountered in transport problem which is imposed by the potentials at the contacts. As result, the value of the molecular conductance with amine groups is higher about ten times than the thiol anchored group" @default.
- W2239629002 created "2016-06-24" @default.
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- W2239629002 date "2015-10-02" @default.
- W2239629002 modified "2023-09-27" @default.
- W2239629002 title "Effect of Anchoring Groups on the Conduction Properties of Phenyl Based on Organic Molecules Connected to Copper Leads" @default.
- W2239629002 cites W2043399112 @default.
- W2239629002 doi "https://doi.org/10.48550/arxiv.1510.00527" @default.
- W2239629002 hasPublicationYear "2015" @default.
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