Two-dimensional, phenanthroline-based, extended π-conjugated molecules for single-molecule conduction

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Two-dimensional, phenanthroline-based, extended π-conjugated molecules for single-molecule conduction

The conduction properties of phenanthroline-terminated, polycyclic extended rr -conjugated molecul ar wires are investigated using density fun ctional theory (OFT) in combination with Green 's function techniques and group theory. While these molecules could possibly be thought of as accessible graphene-like fragments, they are calculated to conduct poorly. The decay constant for their exponent...

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ژورنال

عنوان ژورنال: Journal of Physics: Condensed Matter

سال: 2008

ISSN: 0953-8984,1361-648X

DOI: 10.1088/0953-8984/20/29/295208