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Abstract:
We present a systemic study of the structural, electronic and magnetic properties of Ni(n) nanowires (n = 5, 9, 13) encapsulated in gallium nitride nanotubes (GaNNTs) using the first-principles calculations. We find that the initial shapes (quadratic-prismatic Ni nanowire and cylindrical (8,8) GaNNT) are preserved without any visible changes for the Ni(5)@(8,8) and Ni(9)@(8,8) systems, while for the Ni(13)@(8,8) system not only a quadraticlike cross-section shape is formed for nanotube but also an anticlockwise rotation about common axis is taken place for nanotube with respect to the nanowire. For both the free-standing Ni(n) nanowires and Ni(n)@(8,8) systems, the magnetic moment increases with decreasing the number n of the Ni atoms in per unit cell and increases as going from the core Ni atom to the outermost shell Ni atom for certain n. Both the total density of states (DOS) and charge density analyses show that the spin polarization and the magnetic moment of Ni(n)@(8,8) systems come solely from the Ni nanowires. Not much decreasing in the spin polarization and the magnetic moment for the Ni(n)@(8,8) systems with respect to the corresponding free-standing Ni(n) nanowires imply the Ni(n)@(8,8) systems can be applied to the circuits that demand preferential transport of electrons with a specific spin. (c) 2010 Elsevier B.V. All rights reserved.
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COMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN: 2210-271X
Year: 2011
Issue: 1
Volume: 963
Page: 18-23
1 . 9 2 6
JCR@2020
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 8
SCOPUS Cited Count: 10
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 9
Affiliated Colleges: