Molecular dynamics simulations demonstrate that metal nanoclusters (NCs) can induce two poly(p_phenylene) (PP) chains to self-assemble into regular double-helix through noncovalent interactions. In the process, the van der Waals (vdW) energy dominates the helically self-assembly of PP chains. The corresponding mechanism is revealed from the evolution of atomic conformations and the variation of total potential energy including its energy components. When adsorption energy of PP and NCs between 1.32 and 12.87 kcal/mol·Å, NCs can induce the helical self-assembly of two PP chains to form regular double-helix. The NC diameter and relative position of PP and NCs have a great influence on the formation of the double helix. Furthermore, the PP chain interacting with different number of Ni NCs are also studied.

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