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Transformation of mechanically interlocked molecules (e.g., rotaxanes and catenanes) into nanoscale materials or devices is an important step towards their real applications. In our current work, an azobenzene-modified β-cyclodextrin (β-CD) derivative that can form a self-inclusion complex in aqueous solution was prepared. The self-included β-CD derivative was then functionalized onto a gold nanoparticle (AuNP) surface via a ligand-exchange reaction in aqueous solution, leading to the formation of AuNP-[1]rotaxane hybrids. Corresponding non-self-included β-CD derivative functionalized AuNPs were also developed in a DMF/H<sub>2</sub>O mixture solution for control experiments. These hybrids were fully characterized by UV-vis and circular dichroism spectroscopies, together with transmission electron microscopy (TEM). The competitive binding behavior of the hybrids with an adamantane dimer was investigated.