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Title: Phenalenyls as tunable excellent molecular conductors and switchable spin filters
Phenalenyl-based radicals are stable radicals whose electronic properties can be tuned readily by heteroatom substitution. We employ density functional theory-based non-equilibrium Green's function (NEGF-DFT) calculations to show that this class of molecules exhibits tunable spin- and charge-transport properties in single molecule junctions. Our simulations identify the design principles and interplay between unusually high conductivity and strong spin-filtering.  more » « less
Award ID(s):
1708443
PAR ID:
10341642
Author(s) / Creator(s):
; ;
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
23
Issue:
42
ISSN:
1463-9076
Page Range / eLocation ID:
24106 to 24110
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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