Porous carbon nitride fullerenes: a novel family of porous cage molecules

A novel family of cage molecules, porous carbon nitride fullerenes (PCNFs), is designed, proposed and studied theoretically. PCNFs can be considered the zero-dimensional counterparts of two-dimensional porous graphitic carbon nitrides, in analogy with icosahedral fullerenes, being the zero-dimensional counterparts of graphene. The study is focused on two representative members of the PCNF family: icosahedral C₆₀N₆₀ and C₁₂₀N₆₀, which are the first members of the two main sub-families of these structures. Given the advanced potential of two-dimensional graphitic carbon nitrides for several interesting applications, it is reasonable to expect that this potential extends to their zero-dimensional counterparts. The present study demonstrates the electronic, vibrational, and thermal stability of the two representative PCNFs utilizing density functional theory and molecular dynamics simulations with ReaxFF potentials. In addition, their structural, vibrational, and electronic properties are revealed.