Chemical Bonding and Charge Distribution at Metallic Nanocontacts

Abstract

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.

arXiv comment6 pages, 3 figures, accepted by Chemical Physics Letters

References in corpus (6)

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• Theoretical analysis of the conductance histograms and structural properties of Ag, Pt and Ni nanocontacts
• Charge order, orbital order, and electron localization in the Magneli phase Ti4O7
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• Octahedral Tilting in ACu3Ru4O12 (A=Na,Ca,Sr,La,Nd)

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