| 1. |
- Grigoriev, Anton, et al.
(författare)
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Electron transport in stretched monoatomic gold wires
- 2006
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Ingår i: Physical Review Letters. - 0031-9007. ; 97:23, s. 236807
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Tidskriftsartikel (refereegranskat)abstract
- The conductance of monoatomic gold wires containing 3-7 gold atoms has been obtained from ab initio calculations. The transmission is found to vary significantly depending on the wire stretching and the number of incorporated atoms. Such oscillations are determined by the electronic structure of the one-dimensional (1D) part of the wire between the contacts. Our results indicate that the conductivity of 1D wires can be suppressed without breaking the contact.
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| 2. |
- Prasongkit, J., et al.
(författare)
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Cumulene molecular wire conductance from first principles
- 2010
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Ingår i: Physical Review B. - 1098-0121. ; 81:11
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Tidskriftsartikel (refereegranskat)abstract
- We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S-2-cumulene-S-2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full self-consistent ab initio nonequilibrium Green's function density-functional theory methods under external bias. The conductance of the cumulene wires shows oscillatory behavior depending on the number of carbon atoms (double bonds). Among all conjugated oligomers, we find that cumulene wires with odd number of carbon atoms yield the highest conductance with metalliclike ballistic transport behavior. The reason is the high density of states in broad lowest unoccupied molecular orbital levels spanning the Fermi level of the electrodes. The transmission spectrum and the conductance depend only weakly on applied bias, and the IVC is nearly linear over a bias region of +/- 1 V. Cumulene wires are therefore potential candidates for metallic connections in nanoelectronic applications.
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| 3. |
- Prasongkit, Jariyanee, et al.
(författare)
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Interference effects in phtalocyanine controlled by H-H tautomerization:
- 2011
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Ingår i: Physical Review B. - 1098-0121. ; 84:16
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Tidskriftsartikel (refereegranskat)abstract
- We investigate the electrical transport properties of two hydrogen tautomer configurations of phthalocyanine (H2Pc) connected to cumulene and gold leads. Hydrogen tautomerization affects the electronic state of H2Pc by switching the character of molecular orbitals with the same symmetry close to the Fermi level. The near degeneracy between the HOMO and HOMO-1 leads to pronounced interference effects, causing a large change in current for the two tautomer configurations, especially in the low-bias regime. Two types of planar junctions are considered: cumulene-H2Pc-cumulene and gold-H2Pc-gold. Both demonstrate a prominent difference in molecular conductance between ON and OFF states. In addition, junctions with gold leads show pronounced negative differential resistance (NDR) at high bias voltage, as well as weak NDR at intermediate bias.
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