Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 126540 - 126540
Published: Nov. 1, 2024
Language: Английский
Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 126540 - 126540
Published: Nov. 1, 2024
Language: Английский
Published: Jan. 1, 2025
Language: Английский
Citations
0Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)
Published: Dec. 14, 2023
The present communication deals with the adsorption of tyramine neurotransmitter over surface pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate on fullerenes in terms stability, shape, work function, electronic characteristics, density state spectra. most favourable configurations for computed energies - 1.486, 30.889, 31.166 kcal/mol, respectively whereas rest three configurations, it has be 0.991, 6.999, 8.796 respectively. band gaps all six are 2.68, 2.67, 2.06, 2.17, 2.07, 2.14 eV, gap B Si shows changes their after neurotransmitters. However, change reveals more fullerene rather than pristine leads a electrical conductivity which helps detect tyramine. Furthermore, natural bond orbital (NBO) computations demonstrated net charge transfer 0.006, 0.394, 0.257e from tynamine
Language: Английский
Citations
7Environmental Science and Pollution Research, Journal Year: 2024, Volume and Issue: 31(42), P. 54417 - 54439
Published: July 12, 2024
Language: Английский
Citations
0Engineering materials, Journal Year: 2024, Volume and Issue: unknown, P. 311 - 330
Published: Jan. 1, 2024
Language: Английский
Citations
0Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 126540 - 126540
Published: Nov. 1, 2024
Language: Английский
Citations
0