▎ 摘　　要

DNA/GO composite plays a significant role in the research field of biotechnology and nanotechnology, and attracts a great deal of interest. However, it is still unclear how the oxidation degree of the graphene-based surface affects the adsorption process of single-strand DNA (ssDNA). In this paper, based on the molecular dynamics simulations, we find that ssDNA molecule is absorbed on the GO surface in the most stable state with the oxidation degree around 15%. The microscopic mechanism is attributed to the van Der Walls and the electrostatic interactions between the ssDNA molecule and the graphene-based surface, which is accompanied with the pi-pi stacking and hydrogen bond formation. The number of pi-pi stacking between ssDNA and GO reaches the maximum value when the oxidation degree is around 15% among all the GO surfaces. Our simulation results also reveal the coexistence of stretched and curved configurations as well as the adsorption orientation of ssDNA on the GO surface. Furthermore, it is found that the absorbed ssDNA molecules are more likely to move on the graphene-based surface of low oxidation degree, especially on pristine graphene. Our work provides the physics picture of ssDNA's physisorption dynamics onto graphene-based surface and it is helpful in designing DNA/GO nanomaterials.