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Nucleation and growth mechanisms of short chains of carbon atoms onsingle-layer, hexagonal boron nitride (h-BN), and short BN chains on grapheneare investigated using first-principles plane wave calculations. Our analysisstarts with the adsorption of a single carbon ad-atom and examines itsmigrations. Once a C$_2$ nucleates on h-BN, the insertion of each additionalcarbon at its close proximity causes a short segment of carbon atomic chain togrow by one atom at at a time in a quaint way: The existing chain leaves itsinitial position and subsequently is attached from its bottom end to the top ofthe carbon ad-atom. The electronic, magnetic and structural properties of thesechains vertically adsorbed to h-BN depend on the number of carbon atoms in thechain, such that they exhibit an even-odd disparity. An individual carbon chaincan also modify the electronic structure with localized states in the wide bandgap of h-BN. As a reverse situation we examined the growth of short BN atomicchains on graphene, which attribute diverse properties depending on whether Bor N is the atom bound to the substrate. These results together with ab-initiomolecular dynamics simulations of the growth process reveal the interestingself-assembly behavior of the grown chains. Furthermore, we find that theseatomic chains enhance the chemical activity of h-BN and graphene sheets bycreating active sites for the bonding of various ad-atoms and can act aspillars between two and multiple sheets of these honeycomb structures leavingwider spacing between them to achieve high capacity storage of specificmolecules.

Self-assembly mechanisms of short atomic chains on single layer graphene and boron nitride