▎ 摘　　要

The density functional theory with Grimme correction is performed to explore the interaction and adsorption mechanism of single nucleobases and hydrogen-bond base pairs in the deoxyribonucleic/ribonucleic acid (DNA/RNA) onto a penta-graphene (PG) unilaminar quasi two-dimensional (2D) sheet for the application of sensing of biomolecules. Adenine (A), guanine (G), cytosine (C), thymine (T), and uracil (U) are physisorbed onto PG as the adsorbates, reaching binding energy of - [0.50-1.10] eV and ranking the binding strength as G>A>C>T>U. Similarly, the hydrogen-bond base pairs are adsorbed onto PG with the binding energy up to - [1.40-1.70] eV and sorting the adsorption stability as GC > AT > AU. Above results confirm that the stability of nucleobases and base pairs on PG is improved reaching up to 8-44% compared with some traditional 2D materials, such as graphene, phosphorene and molybdenum disulfide. The remarkable electronic property changes of adsorbed PG make it be a potential candidate for rapid sensing, sequencing and identification of DNA/RNA elements. The new insights in this work reveal some physical and chemical mechanisms for the interaction between biomolecules and penta-graphene, suggesting that PG presents the capacity as a promising template for nanobiological devices and could be used for sensing of biomolecules.