Structural, magneto and optical properties of B_{X − 1}N_XC and B_XN_{X − 1}C cages (X = 12, 24 and 36)

Abstract

The effect of carbon doping on the structural, optical and magneto properties of the B_XN_X cages has been studied using the B3LYP/6-31G^* level of density functional theory. With replacing one B or N atom with one C atom on the B_XN_X cages, the structural and symmetric properties, the optical absorption spectra and the band gaps of the B_XN_X cages change and the B_XN_X cages become magnetic. Our calculations conclude that the B_{X − 1}N_XC and B_XN_{X − 1}C cages can be interesting candidates for application in optoelectronics and spintronics.

Keywords:

• ab initio
• magnetic moment
• cages
• absorption