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000000759 084__ $$2WoS$$aChemistry, Multidisciplinary
000000759 084__ $$2WoS$$aChemistry, Physical
000000759 084__ $$2WoS$$aNanoscience & Nanotechnology
000000759 084__ $$2WoS$$aMaterials Science, Multidisciplinary
000000759 084__ $$2WoS$$aPhysics, Applied
000000759 084__ $$2WoS$$aPhysics, Condensed Matter
000000759 1001_ $$0P:(DE-Juel1)VDB78175$$aThiess, A.$$b0$$uFZJ
000000759 245__ $$aTheory and Application of Chain Formation in Break Junctions
000000759 260__ $$aWashington, DC$$bACS Publ.$$c2008
000000759 300__ $$a2144 - 2149
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000000759 440_0 $$013841$$aNano Letters$$v8$$x1530-6984
000000759 500__ $$aFinancial 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.
000000759 520__ $$aWe introduce a generic model of chain formation in break junctions by formulating criteria for the stability and producibility of suspended monatomic chains based on total energy arguments. Using ab initio calculations including spin-polarization and spin-orbit coupling, we apply our model to the formation of monatomic 4d and 5d transition metal (TM) chains. We explain the physical origin of the experimentally observed general trend of increasing probability for the creation of long chains for late 5d TMs and suppressed chain formation for 4d TMs. We also clarify why the probability of chain elongation can be greatly enhanced by the presence of adsorbates in experiments.
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000000759 7001_ $$0P:(DE-HGF)0$$aMokrousov, Y.$$b1
000000759 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2$$uFZJ
000000759 7001_ $$0P:(DE-HGF)0$$aHeinze, S.$$b3
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000000759 8567_ $$uhttp://dx.doi.org/10.1021/nl0800671
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