Annette Mariya Tedy

Computational Design of B, N Codoped Corannulenes: Insights into Structural Stability, Bowl-Inversion Barrier, and Electronic Characteristics

Light heteroatom-doped organic systems are attractive targets for applications in optoelectronics, catalysis, and energy devices. Herein, corannulene, a curved fragment of fullerene C60, is selected as a versatile scaffold for B and N codoping on the spoke under the constraint of no direct charge-localized B–N bonds....