Magnetic needles encapsulated inside (BN)36 cage: Prediction of atomic, electronic, and magnetic structure from first principle calculations

Abstract

Using the first principle based density functional theory formalism, we report the stability and structural aspects of small magnetic clusters inside chemically inert (BN)36 cage. Although the atomic structures of small clusters showed significant changes due to the restrained imposed by the cage size, their stability improves inside the cage. Moreover, their magnetic structure remains almost unaltered inspite of being encaged. The implication of this work indicates that small magnetic particles can be protected inside the BN cage without losing their magnetic character for further applications.