Structural, electronic and magnetic properties of chiral nanotubes, encapsulated with linear chain of iron; Strukturnye, elektronnye i magnitnye svojstva khiral'nykh …

VG But'ko, TN Shevtsova, AA Gusev… - Fizika Nizkikh …, 2014 - osti.gov
VG But'ko, TN Shevtsova, AA Gusev, YG Pashkevich
Fizika Nizkikh Temperatur, 2014osti.gov
Density functional calculations of the electronic structure of a Fe linear chain encapsulated
inside single-wall chiral carbon nanotubes with the chiral indices (n, n/2) were performed for
the first time. It is found that initially semiconducting nanotubes with Fe {sub 5} and (4, 2), Fe
{sub 5} and (6, 3) and Fe {sub 5} and (8, 4) become conductive after the encapsulation. In
the case of Fe {sub 5} and (8, 4) only the iron chain is conductive. High magnetic anisotropy
remains almost similar to that of a single chain of iron atoms for all nanotubes under …
Density functional calculations of the electronic structure of a Fe linear chain encapsulated inside single-wall chiral carbon nanotubes with the chiral indices (n,n/2) were performed for the first time. It is found that initially semiconducting nanotubes with Fe{sub 5} and (4,2), Fe{sub 5} and (6,3) and Fe{sub 5} and (8,4) become conductive after the encapsulation. In the case of Fe{sub 5} and (8,4) only the iron chain is conductive. High magnetic anisotropy remains almost similar to that of a single chain of iron atoms for all nanotubes under consideration. As the chiral index n is increased the magnetic moment on iron varies non monotonically, so that for the nanotube with Fe{sub 5} and (6,3) it reaches the magnitude of the magnetic moment in the single linear chain of iron atoms.
osti.gov
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