Intermolecular Interactions between Gold Clusters And Sugar-Based Surfactant: A Dft Study

Among the various nanomaterials, gold nanomaterials have attracted much attention due to possessing good biocompatibility facile synthesis and conjugation to lots of biomolecular moieties, and hence are widely applied in chemistry, materials, biological and medical science[1]. The formation of highly ordered molecular self-assembled networks of amino acids on the wellcontrolled metal surfaces have been previously studied [2]. However, very little is known about the sugar based surfactant. On the other hand, there is lack of knowledge about the mechanisms underlining the formation of these layers. Therefore, the study on the intermolecular interactions between Aun (n=3–4) clusters and selected sugar based surfactant (α/β alkyl glycopyranoside), is an excellent framework to understand the biomolecule adsorption on the Au surface. Herein, we undertake the DFT calculation to optimize the geometry of n-octyl-α/β-d-glycopyranoside with Aun (n=3–4) and used the NBO and frontier molecular orbitals analysis to investigate about the interaction these molecules.