A theoretical study on the chirality detection of serine amino acid based on carbon nanotubes with and without Stone-Wales defects
- 14 Downloads
In the present study, the interaction of serine (SER) amino acid (AA) with the pristine and defected carbon nanotubes (CNTs) has been investigated by employing the molecular dynamics (MD) and the density functional theory (DFT) approaches. Furthermore, the potential application of CNTs with and without the Stone-Wales (SW) defects in sensing of SER chirality has been studied. Our results confirm that introducing the chiral l and d SERs (LSER and DSER) exerts a significant effect on the electronic and optical properties of the CNTs with and without the SW defect. According to the MD results, it is observed that for all the structures, the obtained minimum distance is among the SER aliphatic segments and the tube atoms. The calculated structural and electronic properties of pristine and defected CNT are in good agreement with the reported research studies. The results indicate that pyramidalization angles (θp) at C atoms are altered in the presence of the SW defects. The overall increment of θp suggests that the reactivity has increased at the defective regions. In the case of CNT with one SW defect (CNTSW1), the central C–C bond of the SW defect is the most chemically reactive site. Our results establish that pristine CNT is a semiconductor when the LSER and DSER are adsorbed (with the band gap of 0.30 eV and 0.32 eV, respectively). The LSER-adsorbing CNT with two SW defects (CNTSW2) is a semiconductor with a reduced band gap (0.41 eV), while the DSER-adsorbing CNTSW2 is an n-type semiconductor (with a band gap of 0.70 eV). The optical properties are inferred from the dielectric functions of the CNTs. The most remarkable result belongs to the CNTSW2; the imaginary part of the CNTSW2 dielectric function can sensitively distinguish the chirality of the SER amino acid.
KeywordsDensity functional theory Molecular dynamics simulation Carbon nanotube SER amino acid Chirality Stone-Wales defect Biosensor
Compliance with ethical standards
Conflict of interest
The authors declare that they have no conflict of interest.
- 37.Dinadayalane TC, Leszczynski J (2016) Fundamental structural, electronic, and chemical properties of carbon nanostructures: graphene, fullerenes, carbon nanotubes, and their derivatives. In: Leszczynski J (ed) Handbook of computational chemistry. Springer, Dordrecht, pp 793–867Google Scholar
- 52.Wooten F (1972) Optical properties of solids. Academic Press, New YorkGoogle Scholar
- 59.Allen MP, Tildesley DJ (1989) Computer simulation of liquids. Oxford Science publications, Oxford University Press, USAGoogle Scholar
- 66.Dai M, Zhao L, Gao H, Sun P, Liu F, Zhang S, Shimanoe K, Yamazoe N, Lu G Hierarchical assembly of α-Fe2O3 nanorods on multiwall carbon nanotubes as a high-performance sensing material for gas sensors. ACS Appl Mater Interfaces 9:8919–8928Google Scholar