To explain recent experiment showing the role of odd fullerenes in formation of abundant fullerene isomers a reactive molecular dynamics (MD) study has been performed. Three types of bond rearrangement reactions are found by MD simulations at 3000 K in odd fullerenes which contain an extra sp atom among all other sp 2 atoms. The first type is stochastic sp-defect migration analogous to exchange mechanism of adatom migration on a surface. The second type corresponds to changes in the ring configuration of the sp 2-structure assisted by the sp atom which can lead to annealing of seven-membered rings or separation of five-membered rings. The third type is formation of short-living one-coordinated atoms or two additional sp atoms. Annihilation of a pair of sp defects has been also observed in the MD simulations. It is shown that the frequency of sp-defect migration at a lower temperature, as estimated from performed density functional theory calculations of the barriers of sp-defect migration events, is sufficient to deliver the sp atom to defects of sp 2 structure during the fullerene formation time. Based on these results, we propose to supplement the self-organization paradigm of fullerene formation by the following four-stage atomistic mechanism of formation of abundant isomers of fullerenes: 1) attachment of single carbon atoms, 2) sp-defect migration to sp 2-structure defects, 3) sp 2-defect annealing assisted by the sp atom and 4) subsequent annihilation of pairs of sp defects. I.
Molecular dynamics simulations show that a graphene nanoribbon with alternating regions which are one and three hexagons wide can transform into a hybrid 1D nanoobject with alternating double chains and...
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.