Chemical bonding and charge distribution at metallic nanocontacts

U. Schwingenschlögl; C. Schuster

doi:10.1016/j.cplett.2006.10.086

Chemical bonding and charge distribution at metallic nanocontacts

U. Schwingenschlögl^*, C. Schuster

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

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.

Original language	English (US)
Pages (from-to)	245-247
Number of pages	3
Journal	Chemical Physics Letters
Volume	432
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.10.086
State	Published - Dec 4 2006
Externally published	Yes

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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10.1016/j.cplett.2006.10.086

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title = "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.",

author = "U. Schwingenschl{\"o}gl and C. Schuster",

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.",

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doi = "10.1016/j.cplett.2006.10.086",

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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.

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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 -

Chemical bonding and charge distribution at metallic nanocontacts

Abstract

Bibliographical note

ASJC Scopus subject areas

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