Theoretical Study Of Interaction Between B₄₀ Cluster And Four DNA Base Molecules

The 21st century is an era of rapid development of nanotechnology and biotechnology.More and more nanomaterials were being used in the biological field to solve many difficult bioscience problems.For example,carbon nanotubes,graphene,fullerenes and other nanomaterials were widely used as adsorbents and sensors for biological molecules?such as proteins,amino acids,nucleic acids,especially DNA bases molecule?to adsorb or detect the biological molecules.B₄₀ cluster had been widely used in gas sensor since its discovery in 2014,but had not been widely used in the field of biomolecule.In this paper,the adsorption of guanine?G?,adenine?A?,cytosine?C?and thymine?T?base on B₄₀ were investigated with density functional theory?DFT?at GGA-PBE-D3 level.Firstly,the structure of B₄₀ cluster,four bases and B₄₀-X?X=G,A,C,T?system were optimized at the level of the same base group,and the stable structure at the lowest energy were obtained respectively.Then the structural parameter,molecular electrostatic potential,adsorption energy,charge transfer,density of state,energy gap as well as the variation of E_g were analyzed to explore the interaction of B₄₀0 and four bases.The results of this study were as follows:?1?The considerable adsorption energies and charge transfers indicate that the four bases could be adsorbed on the surface of B₄₀ in chemisorption state,so B₄₀ cluster could be used as adsorbent for four bases;Moreover,the adsorption capacity of B₄₀ cluster to the four base is much greater than single-walled carbon nanotubes;?2?The significant change in energy gap and conductivity indicated that the B₄₀ cluster could detect four bases,and it was expected to be an effective device of biosensor;?3?B₄₀ had the strongest adsorption capacity for A base;?4?Depending on the significant variation of electrical conductivity,the sensitivity of B₄₀ cluster to G base was higher than other bases.Finally,we hope that the theoretical study could open up a new direction for the application of B₄₀ cluster,and provide theoretical basis and guidance for the adsorbent and biosensor nanotechnology of DNA bases based on boron nanomaterials.