Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene

The data are supplemental materials for the article entitled "Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene" authored by M. Hanine et al.

The data contains:

- Atomistic configurations of the formed PAH molecules (in 4.0 ns) at all studied temperatures are available in .xyz format. These .xyz files contain the atomic coordinates of the formed molecules by giving the total number of atoms that will be read on the first line; the comment text on the second; and the atomic number and three atomic Cartesian coordinates in the following lines. The name of the .xyz file consists of four parts separated by "\_'' including the source molecule type, the temperature, the formation environment (with NP or in gas phase), and the molecular ID (among multiple molecules formed in a simulation). For instance, "C6H2\_300K\_gas\_2.xyz'' stands for the 2nd molecule formed from C6H at 300K in the gas phase. Please read the 'readme.txt' file before using the data.

- A data file that contains the DFT-calculated optimized structures and their atomic coordinates.

- An animation demonstrating the formation process of PAHs on a carbon NP.