Chemical Bonding and Charge Distribution at Metallic Nanocontacts

Details Chemical Bonding and Charge Distribution at Metallic Nanocontacts Chemical Bonding and Charge Distribution at Metallic Nanocontacts

2006-10-24

arxiv.org/abs/cond-mat/0610655v1

Chem. Phys. Lett. 432, 245 (2006)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

6 pages, 3 figures, accepted by Chemical Physics Letters

Scientific paper

10.1016/j.cplett.2006.10.086

We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find that the local band structure deviates strongly from bulk fcc aluminium. In particular, hybridization between Al 3s and 3p states is fully suppressed due to directed bonds at the contact. Moreover, a charge transfer of 0.6 electrons off the contact aluminium site is found. Both the suppressed hybridization and the violated charge neutrality are characteristic features of metallic nanocontacts. This fact has serious consequences for models aiming at a microscopic description of transport properties.

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