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Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights.
- Source :
-
Applied Surface Science . Aug2023, Vol. 627, pN.PAG-N.PAG. 1p. - Publication Year :
- 2023
-
Abstract
- [Display omitted] • The optimal adsorption configurations of deoxyribonucleic acid nucleobases and hydrogen-bonded base pairs on monolayer bismuthene are obtained according to the principle of lowest energy. • Key parameters and electronic properties of different adsorption systems are presented to get further insights of interaction mechanism for exploring potential biosensing applications. • Theoretical desorption time of single bases on bismuthene and stability of hydrogen bonds within base pairs on bismuthene are investigated. 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 × 10−2 s and 2.94 × 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *DNA
*BASE pairs
*PHYSISORPTION
*ADENINE
*DENSITY functional theory
*THYMINE
*GUANINE
Subjects
Details
- Language :
- English
- ISSN :
- 01694332
- Volume :
- 627
- Database :
- Academic Search Index
- Journal :
- Applied Surface Science
- Publication Type :
- Academic Journal
- Accession number :
- 163468912
- Full Text :
- https://doi.org/10.1016/j.apsusc.2023.157242