Abstract
First-principles calculations have been performed to determine the structural, electronic and magnetic properties of transition metal TM (TM = Fe, Co and Ni) monatomic nanochain encapsulated inside and between (9, 0) beryllium oxide nanotube (BeONT) bundle. The generalized gradient approximation (GGA) was employed to describe the exchange-correlation potential. Our results show that the geometrical structure of the BeONT bundle is significantly changed after encapsulating TM nanochains. All configurations of TM chains @ (9, 0) BeONTs bundle systems have negative formation energy so they are stable and exothermic. Total density of states and partial densities of states analyses show that the spin polarization and the magnetic moment of TM chains @ BeONT systems come mostly from the TM atoms chain. The values of total and partial magnetic moment, spin polarization and Stoner parameter are calculated for all configurations of TM chains @ (9, 0) BeONTs bundle systems.
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