A novel household of cage molecules, the porous carbon nitride fullerenes (PCNFs) is designed, proposed and studied theoretically. PCNFs could be thought-about the zero-dimensional counterparts of the two-dimensional porous graphitic carbon nitrides, in analogy with icosahedral fullerenes, being the zero-dimensional counterparts of graphene. The examine is targeted on two consultant members of the PCNF household, the icosahedral C60N60 and C120N60 that are the primary members of the 2 predominant sub-families of those buildings. Given the superior potential of two-dimensional graphitic carbon nitrides for a number of attention-grabbing functions, it’s affordable to anticipate that this potential extends to their zero-dimensional counterparts. The current examine demonstrates the digital, vibrational, and thermal stability of the 2 consultant PCNFs using Density Purposeful Idea and molecular dynamics simulations with ReaxFF potentials. As well as, their structural, vibrational, and digital properties are revealed.
