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The charge transport properties of DNA are studied by the first-principle simulation to discuss the possibility of applying DNA to molecular wire. Both the hopping model and band-like model are introduced. By using hopping model, the theoretical hole mobilities calculated by Marcus theory between the same bases in DNA are 5.6 × 10−3, 4.1 × 10−2, 2.0 × 10−2 and 1.2 × 10−4 cm2V−1s−1 for T-T, A-A, C-C...
The charge transport property of two triisopropylsilylethynyl anthracene (TIPSAnt) derivatives TIPSAntBt and TIPSAntNa (bithiophene and naphthalene are introduced at the 2, 6-positions of the TIPSAnt core) were explored through quantum chemical method. To gain a better understanding of the substituent effect on the charge transport property, the results of the parent molecule TIPSAnt was also provided...
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