期刊
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS
卷 30, 期 11, 页码 4329-4341出版社
SPRINGER
DOI: 10.1007/s10904-020-01633-3
关键词
Arsenene; Nanoring; Nitrobenzene; Energy gap; Binding energy
资金
- Nano Mission Council Department of Science & Technology, India [SR/NM/NS-1011/2017(G)]
The volatile organic compound, nitrobenzene (NB) is made to interact with the primary material, Red-Tricycle-Arsenene (red-T-As) nanoring at four global minima sites (bridge, hollow, valley and ring-sites) by employing density functional theory method. The structural sturdiness of the primary material is evidenced with the cohesive conformation energy of - 3.462 eV/atom. Furthermore, the electronic fingerprints of the pristine and NB surface-assimilated red-T-As nanoring like the energy-gap based Band-Structure and Projected Density of States (PDOS) spectrum along with electron difference density are reckoned. In addition, the adsorption features of NB on red-T-As nanoring, namely, the Bader charge transfer, binding energy, and average energy gap variation are determined. The ciphered attributes articulate the utility of red-tricycle-arsenene nanoring as an efficient chemi-resistor to detect nitrobenzene. [GRAPHICS] .
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