Adsorption of nucleobases on 2D transition-metal dichalcogenides and graphene sheet: a first principles density functional theory study

Abstract

Adsorption characteristics of DNA/RNA nucleobases on monolayers of transition-metal dichalcogenide (TMD) such as molybdenum disulfide (MoS 2 ) and tungsten disulfide (WS 2 ) have been studied using first principles density functional theory (DFT) with vdW-DF method. The same calculations have been performed with PBE and DFT-D2 method for comparison. In addition, a comparative study has been done for adsorption with graphene (GRA) also to compare with MoS 2 and WS 2 . We have found that all nucleobases are physisorbed on MoS 2 and WS 2 due to van der Waals interaction, which is similar to that of nucleobases on GRA. The order of binding energy of the nucleobases with MoS 2 and WS 2 is G > A > T > C > U using vdW-DF and DFT-D2 method, which is also similar to that of GRA-nucleobases. Without the inclusion of vdW interaction (PBE only), the order of the binding energies is calculated to be G> C> A> T>U for MoS 2 and WS 2 -nucleobase complexes and G>C>A=T>U for GRA. We have analyzed changes in the electronic structures due to adsorption and the consequences in the calculated optical absorption spectra.Moreover, we have found that the calculated work functions of MoS 2 , WS 2 and GRA decrease after the adsorption of nucleobases. Our results demonstrate that apart from graphene, transition metal dichalcogenides may also be used to detect biomolecules for medical science and biotechnology.

Optical fingerprints and electron transport properties of DNA bases adsorbed on monolayer MoS2

“…The obtained binding energy and the optimum height with respect to monolayer have been tabulated in table 1. The optimum height is defined as the vertical distance between the center of mass of the molecule and the top S-layer of the 35 . The magnitude of the calculated binding energy exhibits the following order: guanine > adenine/cytosine > thymine for both GGA-PBE and Vdw-DF1 functionals.…”

Comparison of MoS2, WS2, and Graphene Oxide for DNA Adsorption and Sensing

“…Using first principle density function theory (DFT), Vovusha and Sanyal indicated that all the four nucleobases interact with MoS2 and WS2 via vdW force, which is consistent with our conclusion. 35 They predicted that for individual nucleobases, the affinity on MoS2 and WS2 follows the order of G > A > T > C with atomic level details. For example, the H atom of the CH3 group in adenine interacts with the S atom of the surface.…”

“…34,35 A comparison was made for DNA adsorption on these materials using fluorescently labeled magnetic nanoparticle probes. 36 MoS2, WS2 and GO can all adsorb single-stranded (ss) DNA while repel double-stranded (ds) DNA.…”

“…This is consistent with the previous theoretical calculations of vdW force based DNA base adsorption. 34,35 Similarly, the effect of DNA length was studied using poly-A DNA. Interestingly, while longer DNA showed less desorption, the difference was quite small ( Figure 6B).…”

Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations

“…The maximum binding energies obtained by DFT with inclusion of van der Waals interactions for thymine and uracil on graphene are 55.0 and 49.68 kJ mol −1 , respectively. Vovusha and Sanyal also reported that all nucleobases are physisorbed on graphene, MoS 2 and WS 2 sheets . The calculated binding energies of thymine (uracil) adsorbed on graphene, MoS 2 and WS 2 are 70.55 (63.52), 67.62 (58.88) and 67.54 (58.01) kJ mol −1 , respectively.…”