Density functional theory study of doped coronene and circumcoronene as anode materials in lithium-ion batteries
R Geetha Sadasivan Nair, AK Narayanan Nair… - Scientific Reports, 2024 - nature.com
Density functional theory calculations are carried out to investigate the adsorption properties
of Li+ and Li on twenty-four adsorbents obtained by replacement of C atoms of coronene …
of Li+ and Li on twenty-four adsorbents obtained by replacement of C atoms of coronene …
Chemistry of Cyclo[18]Carbon (C18): A Review
Carbon‐based allotropes are propelling a technological revolution in communication,
sensing, and computing, concurrently challenging fundamental theories of the previous …
sensing, and computing, concurrently challenging fundamental theories of the previous …
Adsorption of gases on B 12 N 12 and Al 12 N 12 nanocages
Density functional theory (DFT) was used to investigate the adsorption of twenty-four gases
(SiH4, H2, Cl2, F2, CF4, CH4, CF2Cl2, N2, CHF3, OCS, N2O, AsH3, CH3Cl, COCl2, C2H2 …
(SiH4, H2, Cl2, F2, CF4, CH4, CF2Cl2, N2, CHF3, OCS, N2O, AsH3, CH3Cl, COCl2, C2H2 …
Aromaticity and substitution effect of the mono-boron-nitrogen-replaced analogues of cyclo [18] carbon
X Cheng, C Sun, X Cheng - Chemical Physics Letters, 2024 - Elsevier
The geometrical structures and relative stability of 9 monocyclic BNC 16, which are
analogues of cyclo [18] carbon, were investigated at ωB97X-D/def2-TZVP level, the electron …
analogues of cyclo [18] carbon, were investigated at ωB97X-D/def2-TZVP level, the electron …
Gas sensing performance of pristine and metal doped B9N9 nanoring for CO, NO, SO and CO2 gas molecules
U Jethawa, A Chaudhari - Chinese Journal of Physics, 2024 - Elsevier
Density Functional theory with wB97XD functional and 6-311++ G** basis set was utilized to
investigate the gas sensing performance of pristine and metal doped B 9 N 9 ring. The gas …
investigate the gas sensing performance of pristine and metal doped B 9 N 9 ring. The gas …
Adsorption of gases on B12N12 and Al12N12 nanocages
Density functional theory (DFT) was used to investigate the adsorption of twenty-four gases
(SiH4, H2, Cl2, F2, CF4, CH4, CF2Cl2, N2, CHF3, OCS, N2O, AsH3, CH3Cl, COCl2, C2H2 …
(SiH4, H2, Cl2, F2, CF4, CH4, CF2Cl2, N2, CHF3, OCS, N2O, AsH3, CH3Cl, COCl2, C2H2 …