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Under GGA, the structural, electronic, and magnetic properties of Fe(n) nanowire encapsulated in BNNTs have been investigated systematically using the first-principles PAW potential within DFT. We find that the initial shapes (quadratic-prismatic Fe wire and cylindrical (8,8) BNNT) are preserved without any visible changes and no one relative rotation is taken place after optimization for the thin nanowires encapsulated inside BNNTs, and the formation processes of such systems are exothermic due to the weaken interactions between them. The magnetic moments analyses show that no magnetization is found on the B and N atoms, but a significant enhancement of the magnetic moments is found for Fe(n) @ (8,8) systems, especially for thin nanowires encapsulated in (8,8) BNNT due to increased ratio of the surface atoms with less coordination number compared to bulk Fe, and very weak influence of outer nanotubes leading to their magnetic moments are similar to those of the freestanding nanowires. Both the total density of states (DOS) and charge density analyses show that the spin polarization and the magnetic moment of Fe(n) @(8,8) systems come solely from the Fe(n) nanowire, implying the Fe(5) @(8,8) and Fe(9) @(8,8) systems can be applied to the circuits that demand preferential transport of electrons with a specific spin.
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JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
ISSN: 1533-4880
Year: 2010
Issue: 2
Volume: 10
Page: 840-846
1 . 3 5 2
JCR@2010
1 . 1 3 4
JCR@2019
ESI Discipline: MATERIALS SCIENCE;
JCR Journal Grade:2
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 17
SCOPUS Cited Count: 19
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 5
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