1 research outputs found
Energetics, forces, and quantized conductance in jellium modeled metallic nanowires
Energetics and quantized conductance in jellium modeled nanowires are
investigated using the local density functional based shell correction method,
extending our previous study of uniform in shape wires [C. Yannouleas and U.
Landman, J. Phys. Chem. B 101, 5780 (1997)] to wires containing a variable
shaped constricted region. The energetics of the wire (sodium) as a function of
the length of the volume conserving, adiabatically shaped constriction leads to
formation of self selecting magic wire configurations. The variations in the
energy result in oscillations in the force required to elongate the wire and
are directly correlated with the stepwise variations of the conductance of the
nanowire in units of 2e^2/h. The oscillatory patterns in the energetics and
forces, and the correlated stepwise variation in the conductance are shown,
numerically and through a semiclassical analysis, to be dominated by the
quantized spectrum of the transverse states at the narrowmost part of the
constriction in the wire.Comment: Latex/Revtex, 11 pages with 5 Postscript figure