Adsorption characteristics of epigenetically modified DNA nucleobases on single-layer MoS2: A first-principles study

Abstract

We report a comprehensive van der Waals density functional theory study on the adsorption characteristics of four canonical and six epigenetically modified DNA nucleobases on single-layer molybdenum disulfide (SL-MoS2) substrates. All the considered nucleobases are physisorbed on SL-MoS2 with a modest electron transfer, ranging from 0.007e− to 0.041e−, from the adsorbates to SL-MoS2. Upon the physisorption of adenine, cytosine, guanine, and thymine on the SL-MoS2 sheet, the work function is decreased by 0.29, 0.09, 0.54, and 0.01 eV, respectively. It is shown that the bandgap of SL-MoS2 can be significantly reduced, by as much as 30%, through the adsorption of nucleobase molecules as the induced molecular flat bands tend to appear either in the energy gap region or in the vicinity of the valence band maximum. We unfold the emergence of distinct electron energy loss spectra upon nucleobase adsorption which may serve as potential probes for selective detection of nucleobase molecules in prospective DNA sequencing applications based on SL-MoS2.

Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer

“…Clearly, upon the absorption of nucleobase molecules in the single and paired form on the monolayer GaS surface, the work function is either decreased or left almost intact. 23 From the obtained results, the magnitude of work function shifts for the nucleobase molecules on the GaS monolayer in the order G 4 A 4 C 4 T for both parallel and vertical orientations of the nucleobase, which is similar to that in the previously reported work on graphene and a single layer of MoS 2 (G 4 A 4 C 4 T). 23,24 Additionally, the nucleobase pairs AT and GC have shifts in the work function in the order GC 4 AT (see Table 1).…”

“…23 From the obtained results, the magnitude of work function shifts for the nucleobase molecules on the GaS monolayer in the order G 4 A 4 C 4 T for both parallel and vertical orientations of the nucleobase, which is similar to that in the previously reported work on graphene and a single layer of MoS 2 (G 4 A 4 C 4 T). 23,24 Additionally, the nucleobase pairs AT and GC have shifts in the work function in the order GC 4 AT (see Table 1). These nucleobases' single and paired molecule particular work function F shifts signatures, which are in the range of 0.20 eV to 1.03 eV for single nucleobase and 0.83 eV to 1.93 eV for nucleobase pairs that have likely consequences in nucleobase identifications (Fig.…”

Friends or strangers? Attempts at reactivating buyer–supplier relationships

“…It also works for studies of the role of polycyclic aromatic hydrocarbons in interstellar H 2 formation [130], of electric-field driven reactions [131], and of mechanochemical cocrystal formation [132]. Use of vdW-DF-cx is also helping the understanding of the crossover from physisorption to weak chemisorption in molecular adhesion [11,[133][134][135][136][137][138][139][140][141][142][143][144][145], of catalysis [146][147][148], of hydrogen tunneling [149], of magnetic coupling between adsorbates [150], and of charge transfer and electron transport in and through molecular adsorbates [151][152][153]. It is therefore worth exploring why (spin) vdW-DF-cx works well.…”

Efficient paradigm to enhance particle separation in deterministic lateral displacement arrays

“…This application paves the way for diagnosing different diseases and developing efficient therapeutics. Separation methods and particle analysis are two significant steps need to be swift, low-cost, efficient, and continuous [1][2][3][4][5][6]. Microfluidics is widely utilized for this purpose and enables separation of target particles with low concentration in biofluids like blood [7].…”