Hydrogenation of C24 Carbon Clusters: Structural Diversity and Energetic Properties.

This work aims at exploring the potential energy surfaces of C24Hn=0,6,12,18,24 using the genetic algorithm in combination with the density functional based tight binding potential. The structural diversity was analyzed using order parameters, in particular the sum of the numbers of 5- and 6-carbon rings R5/6. The most abundant and lowest energy population was designated as the flake population (isomers of variable shapes, large R5/6 values), characterized by an increasing number of spherical isomers when nH/nC increases. Simultaneously, the fraction of the pretzel population (spherical isomers, smaller R5/6 values) increases. The fraction of the cage population (largest R5/6 values) remains extremely minor while the branched population (smallest R5/6 values) remains the highest energy population for all nH/nC ratios. For all C24Hn=0,6,12,18,24 clusters, the evolution of the carbon ring size distribution with energy clearly shows the correlation between the stability and the number of 6-carbon rings. The average values of the ionization potentials of all populations were found to decrease when nH/nC increases, ranging from 7.9 down to 6.4 eV. This trend was correlated to geometric and electronic factors, in particular to carbon hybridization. These results are of astrophysical interest, especially regarding the role of carbon species in the gas ionization.