jp5095799_si_003.zip (7.82 MB)
Spin Filter Circuit Design Based on a Finite Single-Walled Carbon Nanotube of the Zigzag Type
dataset
posted on 2015-02-19, 00:00 authored by Oleksiy V. Khavryuchenko, Gilles H. Peslherbe, Frank HagelbergA complete
circuit, consisting of a zigzag-edge single-walled carbon
nanotube (zSWCNT) as a gate with attached transacetylene chains anchoring
2-mercaptopyridine residues as conducting junctions and gold clusters
as electrodes, is investigated by density functional theory, with
both plane-wave and atom-centered Gaussian bases. Spin polarization
is found to be preserved in zSWCNTs upon covalent grafting of the
conducting substituents, and spin conductivity is observed through
the entire circuit. These findings are relatively insensitive to the
zSWCNT diameter and the gold cluster size. This suggests that the
present design may be an interesting candidate for a nanotube-based
spin filter prototype.