Phys. Rev. Lett. 84, 358–361 (2000)Carbon-Atom Wires: Charge-Transfer Doping, Voltage Drop, and the Effect of DistortionsReceived 4 June 1999; published in the issue dated 10 January 2000 We present first-principles calculations on electrical conduction through carbon atomic wires. The changes in charge distribution induced by a large bias exhibit the primary involvement of the wire's π states. A significant fraction (∼40%) of the voltage drops across the atomic wire itself. At zero bias, there is a large transfer of charge from the electrodes to the wire, effectively providing doping without introducing scattering centers. This transfer leads, however, to potential barriers at the wire-electrode junctions. Bending the wire reduces its conductance. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.84.358
DOI:
10.1103/PhysRevLett.84.358
PACS:
73.61.Ph, 73.40.Cg, 73.50.-h, 85.65.+h
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