Chemical bonding and charge distribution at metallic nanocontacts

U. Schwingenschlögl*, C. Schuster

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)245-247
Number of pages3
JournalChemical Physics Letters
Issue number1-3
StatePublished - Dec 4 2006
Externally publishedYes

Bibliographical note

Funding Information:
We thank U. Eckern and P. Schwab for fruitful discussions. Financial support by the Deutsche Forschungsgemeinschaft within SFB 484 is gratefully acknowledged.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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