Spin Polarization of Electrons in Metallohedral B₂₄N₂₄ Nanocage: A Density Functional Theory Investigation

Abstract

First principles calculations based upon density functional theory (DFT) with the spin polarized generalized gradient approximation (SGGA) have been performed to study the spin polarization phenomenon induced by inserting light metals (Li, Na, K, Mg, Ca and Al) into the B 24 N 24 nanocage. The obtained binding energies show that Al and K atoms being incorporated into the B 24 N 24 nanocage can form most stable complexes while other metals might form unstable complex with positive binding energy. Spin polarization causes the modification of HOMO-LUMO energy gaps of endohedral derivatives of alkali metals as well as Al atom. The energy gap varies with the metal atom confined in B 24 N 24 cluster. However, the penetration of an Al atom into the respective nanocage needs a high barrier energy (9.45 eV), in comparison to the Li atom (1.36 eV). Our findings reveal that edohedral Al@B 24 N 24 clusters introduced as possible materials for nanoscale spintronics devices.

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