▎ 摘　　要

The study of interactions between biomolecules and nanomaterial surfaces is of great significance for the development of nanomaterials for biomedical applications. Recently, Science reported a novel graphene-like planar biphenylene network, which has attracted the attention of many researchers. In this paper, molecular dynamics simulation of DNA adsorption on the surface of biphenylene network was used to study the biocompatibility of DNA and biphenylene network. It is found by calculation that pi-pi stacking is the main source of DNA adsorption on the biphenylene network surface. The single-stranded DNA segment will lie flat and adsorb on the biphenylene network surface. The 9 bases in single-stranded DNA are completely adsorbed to produce strong van der Waals interaction energy, resulting in severe damage to the molecular structure of single-stranded DNA. However, double-stranded DNA molecules will be adsorbed vertically on the biphenylene network surface, and only the terminal 2 bases will be adsorbed. Meanwhile, the configuration of double-stranded DNA did not change much. In conclusion, biphenylene network has good biocompatibility to double-stranded DNA and is toxic to single-stranded DNA. It can open up the possibility of using biphenylene network in biomedicine, promote its application in the field of biomedicine in the future, and facilitate the design of DNA/biphenylene network nanomaterials.