Mass functional theory estimates have been acted on graphene nano ribbons (GNRs) of dimension from 7.27 Å to 16.11 Å ahead x-axis, 4.93 Å to 9.91 Å along y shaft for armchair nanoribbons and 5.99 Å to 18.73 Å along x-axle 8.28 Å to 11.65 Å along y-pivot for zigzag nanoribbons. Density working theory calculations have existed performed on graphene nano ribbons (GNRs) to study the electronic possessions as a function of chirality, size and hydrogenation on the edges. The calculations were acted on GNRs with armchair and fluctuating configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The fundamental stability of AGNR and ZGNR increases accompanying the size of nanoribbon where as hydrogenation of GNR does to lowers their structural stability. All GNRs thought-out have shown semiconducting conduct with HOMO-LUMO gap cutting down with the increase in the GNR size. The hydrogenation of GNR decreases allure HOMO-LUMO gap significantly. The results are in accordance with the available exploratory and theoretical results.
Author(s) Details:
Sandeep Kumar,
Department
of Physics, Government College Chhachhrauli, Yamuna Nagar- 135103, India.
Hitesh
Sharma,
Department
of Physics, I.K.G Punjab Technical University, Kapurthala, Punjab-144601,
India.
Please
see the link here: https://stm.bookpi.org/CPSTR-V1/article/view/12685
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