Singh, Poorva and Bala, Anu and Nautiyal, Tashi and Auluck, Sushil (2013) An insight into evolution of electronic, magnetic, optical, and vibrational properties of ultrathin Pd nanowires. Journal of Nanoparticle Research , 15 (1784). 1784-1-1784-15. ISSN 1388-0764

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Abstract

We have studied evolution of the electronic, magnetic, optical, and vibrational properties of Pd nanowires (NWs) as we go from linear chains (LCs) (the ideal one-dimensional structure) to zigzag (ZZ) structure to 2 x 2 NWs. The 2 x 2 structure is found to be more stable and stiff, as compared to the LCs and ZZ NWs, with promising and versatile optical and vibrational properties. This 2 x 2 structure, built from the stacking of face-centered cubic (110) planes, has already been observed experimentally for silver NWs. Our calculations, which include relaxation of atomic positions, show that on stretching 2 x 2 NWs undergo a structural change from (110) stacking to a more symmetric (001) stacking, which culminates into a metastable state with stable magnetism. Furthermore, inclusion of spin orbit coupling beautifully illustrates its impact on the atomic magnetic moments in 2 x 2 NWs. Structure dependence of the axial anisotropy and azimuthal anisotropy is nicely brought out on comparison for the three structures. The charge density plots show charge accumulation transverse to NW axis for 2 x 2 NWs, consistent with their one-dimensional nature. A late start of the optical response, to the electric field perpendicular to the wire axis, indicates that well-aligned ultrathin Pd wires can effectively be used as polarizers of the light. Our systematic study also resolves discrepancies in the previous reports on Pd ZZ NWs.

Item Type:	Article
Additional Information:	Copyright for this article belongs to M/s Springer Verlag.
Subjects:	Chemistry Materials Science Nanoscience/ Nanotechnology
Divisions:	UNSPECIFIED
Depositing User:	Users 27 not found.
Date Deposited:	28 May 2020 10:39
Last Modified:	28 May 2020 10:39
URI:	http://npl.csircentral.net/id/eprint/2973

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