Theoretical study of conductance in stretched monatomic nanowires

Recent experiments showed that the last, single channel conductance step in monatomic gold contacts exhibits significant fluctuations as a function of stretching. From simulations of a stretched gold nanowire linked to deformable tips, we determine the distribution of the bond lengths between atoms forming the nanocontact and analyze its influence on the electronic conductance within a simplified single channel approach. We show that the inhomogeneous distribution of bond lengths can explain the occurrence and the 5% magnitude of conductance fluctuations below the quantum conductance unit g₀=2e²/h.     

Magnetism in atomic-size palladium contacts and nanowires

We have investigated Pd nanowires theoretically, and found that, unlike either metallic or free atomic Pd, they exhibit Hund's rule magnetism. In long, monostrand nanowires, we find a spin moment of 0.7 mu(B) per atom, whereas for short, monostrand nanowires between bulk leads, the predicted moment is about 0.3 mu(B) per nanowire atom. In contrast, a coaxial (6,1) nanowire was found to be nonmagnetic. The origin of the nanowire magnetism is analyzed.