On the Possibility of Ferromagnetism in Nanosized CuCl2 | Zendy

Frank J. Owens | Zendy

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On the Possibility of Ferromagnetism in Nanosized CuCl₂

Author(s) -

Frank J. Owens

Publication year - 2013

Publication title -

journal of nanoparticles

Language(s) - English

Resource type - Journals

eISSN - 2314-4858

pISSN - 2314-484X

DOI - 10.1155/2013/756473

Subject(s) - ferromagnetism , materials science , density functional theory , band gap , semiconductor , magnetic semiconductor , condensed matter physics , order (exchange) , chain (unit) , copper , basis set , computational chemistry , physics , quantum mechanics , chemistry , optoelectronics , finance , economics , metallurgy

Copper chloride consists of parallel chains of CuCl2. The chains are sufficiently far apart such that the electronic and magnetic properties of CuCl2 have been approximated as arising from isolated chains. Density functional theory using the LANL2DZ/6-31G* basis set has been used to calculate the total energy of CuCl2 chains having nanometer length. The calculations, which are performed as a function of chain length, predict that chains having ferromagnetic order have a lower energy than chains with no order. Calculations of the band gap as a function of length for the ferromagnetic chains indicate that chains greater than 6 nm may be semiconducting suggesting that nanosized CuCl2 chains have the potential to be magnetic semiconductors

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