期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 103, 期 -, 页码 -出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2020.107827
关键词
Arsenene; Nucleobase; Band structure; Adsorption; Energy gap
类别
资金
- Nano Mission Council, Department of Science & Technology, India [SR/NM/NS-1011/2017(G)]
The electronic attributes and energetics of e-arsenene nanosheet (e-As) were explored using density functional theory, focusing on the adsorption of nucleobases. The adsorption of nucleobases on e-As resulted in energy gap variation, charge transfer, and exothermic binding energy. This study reveals the interactions between nucleobases and e-arsenene nanosheet.
The electronic attributes and energetics of e-arsenene nanosheet (e-As) are explored with regard to the density functional theory basis. Initially, based on formation energy (-3.715 eV/atom), we ensured the structural firmness of e-As. The e-As is used as a base substrate to adsorb nucleobases viz., adenine (A), guanine (G), thymine (T), cytosine (C) & uracil (U). The surface adsorption of nucleobases on e-As is analysed based on band structure, the density of states, adsorption energy, energy gap variation & charge transfer. Besides, we observed the exothermic nature of binding energy (ranging from-0.453 eV to-0.819 eV) upon nucleobase adsorption on e-As. Also, the energy gap variation & charge transfer takes place owing to adsorption of nucleobases on the e-As sheet. The present report reveals the adsorption of nucleobases on e-arsenene nanosheet. (c) 2020 Elsevier Inc. All rights reserved.
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