▎ 摘　　要

A quantum chemistry study was performed to study the interaction of single deoxyribonucleic/ribonucleic acid (DNA/RNA) nucleobases and hydrogen-bonded base pairs onto a phosphorene nanosheet. Adenine (A), cytosine (C), guanine (G), thymine (T), and uracyl (U) were considered as the adsorbates that are physisorbed onto phosphorene in stacking patterns, reaching adsorption energies of 0.64-0.94 eV and sorting the physisorption stability as G > C > A > T > U. The structure and aromaticity of all the nucleobases are not affected upon complexation. Likewise, the hydrogen-bonded base-pairs (CG, AT, and AU) are adsorbed in the armchair plane of phosphorene with high adsorption energies of 1.28-1.44 eV and sorting the physisorption stability as CG > AT > AU. The hydrogen bond energies of the base pairs are slightly affected by binding on phosphorene, retaining its stability at room temperature (300 K). Furthermore, comparison analyses showed that phosphorene is better suited for physisorption of nucleobases and base pairs than graphene, improving the stability in up to 27%. This improvement is based on the interplay between enhanced dispersion and electrostatic interactions. Otherwise, all the nucleobases behave as mild n-dopants, introducing up to similar to 0.1 e/molecule in phosphorene. The charge doping and bandgap changes suggest that the phosphorene conductance could be sensitive to the physisorption of nucleobases and base pairs. Finally, the new insights from this work shed light onto the physisorption phenomena of biomolecules occurring at phosphorene interfaces, indicating that phosphorene emerges as a promising template for self-assembly of nucleobases in nanobiological devices.