TY - JOUR
T1 - Chemical bonding and charge distribution at metallic nanocontacts
AU - Schwingenschlögl, U.
AU - Schuster, C.
N1 - Funding Information:
We thank U. Eckern and P. Schwab for fruitful discussions. Financial support by the Deutsche Forschungsgemeinschaft within SFB 484 is gratefully acknowledged.
PY - 2006/12/4
Y1 - 2006/12/4
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=33750936765&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2006.10.086
DO - 10.1016/j.cplett.2006.10.086
M3 - Article
AN - SCOPUS:33750936765
SN - 0009-2614
VL - 432
SP - 245
EP - 247
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -