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Periodic trends in electron transport through extended metal atom chains: comparison of Ru-3(dpa)(4)(NCS)(2) with its first-row analogues

Abstract:

Density functional theory is used to reconcile the structural, magnetic and electron transport properties of a triruthenium extended metal atom chain, Ru 3(dpa) 4(NCS) 2. The distinct bending of the Ru-Ru-Ru core in this species is traced to strong second-order mixing between levels of σ and π symmetry that are near degenerate in the linear geometry. The dominant electron transport channel is formed by the LUMO, an orbital of π* symmetry that lies just above the Fermi level of the gold electr...

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Publication status:
Published

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Publisher copy:
10.1039/c2sc01024k

Authors


Journal:
CHEMICAL SCIENCE
Volume:
3
Issue:
4
Pages:
1319-1329
Publication date:
2012-01-01
DOI:
EISSN:
2041-6539
ISSN:
2041-6520
URN:
uuid:c0526684-aeba-45ab-9a45-1a43445d0737
Source identifiers:
321700
Local pid:
pubs:321700
Language:
English

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