Journal Article

PreJuSER-759

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Theory and Application of Chain Formation in Break Junctions

Thiess, A.FZJ* ; Mokrousov, Y. ; Blügel, S.FZJ* ; Heinze, S.

2008
ACS Publ. Washington, DC

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Please use a persistent id in citations: doi:10.1021/nl0800671

Abstract: We introduce a generic model of chain formation in break junctions by formulating criteria for the stability and producibility of suspended monatomic chains based on total energy arguments. Using ab initio calculations including spin-polarization and spin-orbit coupling, we apply our model to the formation of monatomic 4d and 5d transition metal (TM) chains. We explain the physical origin of the experimentally observed general trend of increasing probability for the creation of long chains for late 5d TMs and suppressed chain formation for 4d TMs. We also clarify why the probability of chain elongation can be greatly enhanced by the presence of adsorbates in experiments.

Keyword(s): J

Note: Financial support of the Stifterverband fur die Deutsche Wissenschaft and the Interdisciplinary Nanoscience Center Hamburg are gratefully acknowledged. We would like to thank Paolo Ferriani for many fruitful suggestions at the final stage of this paper and Ruben Weht for stimulating discussions.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2008

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