Supporting data for article "Porous carbon nitride fullerenes: a novel family of porous cage molecules"

Abstract of the article with title: "Porous carbon nitride fullerenes: a novel family of porous cage molecules"

"We propose and study theoretically a novel family of cage molecules, the porous carbon nitride fullerenes (PCNFs). They can be considered the zero-dimensional counterparts of the two-dimensional porous graphitic carbon nitrides, in analogy with icosahedral fullerenes, being the zero-dimensional counterparts of graphene. We focus on two representative members of the PCNF family, the 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, we reveal their structural, vibrational, and electronic properties."

Short description of Data files :    
1) C60N60_Gaussian16_inp_out.tgz contains all Gaussian 16 input and output files for the C60N60 structure (geometry optimization, vibrational spectrum, positive and negative ion optimization).

2) C120N60_Gaussian16_inp_out.tgz contains all Gaussian 16 input and output files for the C120N60 structure (geometry optimization, vibrational spectrum, positive and negative ion optimization).

3) C60_Gaussian16_inp_out.tgz contains all Gaussian 16 input and output files for the C60 structure (geometry optimization, vibrational spectrum, positive and negative ion optimization).

4) C60N60_MD_CHON-2019.tgz contains the input and output files of the molecular dynamics simulations for the C60N60 structure with the Lammps code and CHON2019 force field at different temperatures (details in README file).

5) C120N60_MD_CHON-2019.tgz contains the input and output files of the molecular dynamics simulations for the C120N60 structure with the Lammps code and CHON2019 force field at different temperatures (details in the README file).

6) C60N60_MD_GR-RDX-2021.tgz contains the input and output files of the molecular dynamics simulations for the C60N60 structure with Lammps code and GR-RDX-2021 force field at different temperatures (details in README file).

7) C120N60_MD_GR-RDX-2021.tgz contains the input and output files of the molecular dynamics simulations for the C120N60 structure with Lammps code and GR-RDX-2021 force field at different temperatures (details in README file).

8) C60_MD_CON-2019.tgz contains the input and output files of the molecular dynamics simulations for the C60 structure with Lammps code and CHON-2019 force field at different temperatures (details in README file).