Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights

In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 x 10-2 s and 2.94 x 10-5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of -1.20 eV and -1.26 eV. According to the detailed parameters of the pairs before and after adsorption, the hydrogen bonds between complementary bases can remain stable under the effect of bismuthene.

Automated summary

In this article, the adsorption characteristics of single DNA nucleobases and hydrogen-bonded base pairs on monolayer bismuthene were investigated using density functional theory (DFT). The results showed that the interaction strength between adenine, cytosine, guanine, thymine and bismuthene followed the order G > C > A > T, with adsorption energies of 0.83 eV, 0.69 eV, 0.65 eV, and 0.59 eV, respectively. Bismuthene demonstrated potential for selective detection of the four bases due to their distinguishable energy levels. The study also revealed the physisorption nature of the interactions and the importance of a single oxygen atom in stronger interactions with C/G.