Thermodynamic stability and structural parameters of carbon nanoclusters

Abstract

Thermodynamic stability of neutral carbon nanoclusters of C m, up to the size of C 50 have been investigated using density functional theory. Four different symmetry point groups, C (m/2)h, acetylenic D (m/2)h, cumulenic D (m/2)h and D mh, have been considered for the clusters and the C (m/2)h has been found to be the most stable isomer for the studied clusters. Peierls transition is also studied for acetylenic D (m/2)h and cumulenic D (m/2)h point groups. It has been revealed that the relative stability of clusters converges to a constant value for clusters larger than C 38. The changes of calculated structural parameters for these clusters, such as bond lengths, have been in agreement with their relative stability.