Structural, electronic and magnetic properties of Fe and Co monatomic nanochains encapsulated in BN nanotube bundle

¹ Young Researchers Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran
² Department of Physics, Islamic Azad University, Kermanshah Branch, Kermanshah, Iran
³ Physics Department, Faculty of Science, Razi University, Kermanshah, Iran
⁴ Nano Science and Technology Research Center, Razi University, Kermanshah, Iran
⁵ Computational Physical Science Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran, Iran

^a e-mail: shahrokhimasoud37@gmail.com

Received: 27 August 2012
Revised: 20 January 2013
Accepted: 30 April 2013
Published online: 13 June 2013

Abstract

The structural, electronic and magnetic properties of transition metal TM (TM = Fe and Co) monatomic nanochains encapsulated inside and between (6,6) boron nitride nanotube (BNNT) bundle have been investigated by the first-principles calculations in the framework of the density functional theory. Our results show that intercalation of TM chains leads to the significant changes in the geometrical structure. All TM chains TM-Chs@BNNT bundle systems have negative formation energy so they are stable and exothermic. It is found that all these TM-Chs@BNNTs bundle systems are ferromagnetic and a spin splitting between spin up and down is observed. The spin polarization and the magnetic moment of the systems depend on the position and the type of the transition metal atomic chains.