ArticleScientific reports2023
In silico investigation on sensing of tyramine by boron and silicon doped C
Article in Scientific reports, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Effect of boron-doping and electric field on COJournal of molecular modeling · 2026Article
- Computational modeling of eticyclidine drug adsorption and detection on cScientific reports · 2026Article
- Computational study on B, N, and Si-doped C60 nanocages for acetone detection in heart failure diagnosis and environmental remediation.Scientific reports · 2025Article
- A Comprehensive Review of Substitutional Silicon-Doped CMolecules (Basel, Switzerland) · 2025Review
- Theoretical investigation on sensing of dopamine and tyramine neurotransmitters by the BJournal of molecular modeling · 2025Article
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Authors and funding
14 authors.
Funding
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Abstract
The present communication deals with the adsorption of tyramine neurotransmitter over the surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate tyramine adsorption on the surface of fullerenes in terms of stability, shape, work function, electronic characteristics, and density of state spectra. The most favourable adsorption configurations for tyramine have been computed to have adsorption energies of - 1.486, - 30.889, and - 31.166 kcal/mol, respectively whereas for the rest three configurations, it has been computed to be - 0.991, - 6.999, and - 8.796 kcal/mol, respectively. The band gaps for all six configurations are computed to be 2.68, 2.67, 2.06, 2.17, 2.07, and 2.14 eV, respectively. The band gap of pristine, B and Si doped fullerenes shows changes in their band gaps after adsorption of tyramine neurotransmitters. However, the change in band gaps reveals more in B doped fullerene rather than pristine and Si doped fullerenes. The change in band gaps of B and Si doped fullerenes leads a change in the electrical conductivity which helps to detect tyramine. Furthermore, natural bond orbital (NBO) computations demonstrated a net charge transfer of 0.006, 0.394, and 0.257e from tynamine to pristine, B and Si doped fullerenes.
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