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• W2894588125 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." @default.
• W2894588125 created "2018-10-12" @default.
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• W2894588125 date "2018-10-01" @default.
• W2894588125 modified "2023-09-27" @default.
• W2894588125 title "Adsorption characteristics of epigenetically modified DNA nucleobases on single-layer MoS₂: A first-principles study" @default.
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• W2894588125 doi "https://doi.org/10.1063/1.5034004" @default.
• W2894588125 hasPublicationYear "2018" @default.
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