Geometry effects at atomic-size aluminium contacts

U. Schwingenschlögl*, C. Schuster

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)143-147
Number of pages5
JournalChemical Physics Letters
Issue number1-3
StatePublished - May 4 2007

Bibliographical note

Funding Information:
We thank U. Eckern and P. Schwab for helpful discussions and the Deutsche Forschungsgemeinschaft for financial support (SFB 484).

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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