Abstract
Chem. Phys. Lett. 439, 143 (2007) We present electronic structure calculations for aluminium nanocontacts.
Addressing the neck of the contact, we compare characteristic geometries to
investigate the effects of the local aluminium coordination on the electronic
states. We find that the Al 3pz states are very sensitive against modifications
of the orbital overlap, which has serious consequences for the transport
properties. Stretching of the contact shifts states towards the Fermi energy,
leaving the system instable against ferromagnetic ordering. By spacial
restriction, hybridization is locally suppressed at nanocontacts and the charge
neutrality is violated. We discuss the influence of mechanical stress by means
of quantitative results for the charge transfer.