A comparative DFT study on Al- and Si- doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detection. (May 2023)

• Record Type: Journal Article
• Authors: Dalgic, Serap Senturk; Al-Sawaff, Zaid H.; Dalgic, Seyfettin; Kandemirli, Fatma
• Is Part Of: Materials science in semiconductor processing. Volume 158(2023)
• Publication Date: 2023-05
• Subjects: SWCNTs -- Ribavirin -- DFT calculations -- Sensors -- Drug carrier -- Drug delivery vehicle -- COVID-19 -- Doped carbon nanotubes; Semiconductors -- Periodicals; Integrated circuits -- Materials -- Periodicals; Semiconducteurs -- Périodiques; Circuits intégrés -- Matériaux -- Périodiques; Electronic journals; 621.38152
• DOI: 10.1016/j.mssp.2023.107360
• Languages: English
• ISSNs: 1369-8001

Abstract

Abstract: In this work, we have presented a comparative study on Ribavirin (RBV) drug sensing and detection on the pristine and functionalized single-wall carbon nanotubes (f-SWCNTs) by Density Functional Theory (DFT) method. The pristine and metal-doped zigzag (4, 0) and (6, 0) SWCNTs were first considered for the RBV adsorption. All the probable positions of RBV adsorption were investigated to find which one is energetically favourable. The topology analysis of the Quantum theory of atoms in a molecule (QTAIM) with non-covalent interactions (NCI-RDG), Frontier molecular orbitals (FMO), Density of states (DOS), and non-linear optical (NLO) analysis were carried out to understand the molecular structure, electrical, electronic and optical properties of complexes. The charge analysis indicates that charge transfer is from the adsorbed RBV to the pristine and metal-doped (4, 0) and (6, 0) SWCNTs. The highest values of adsorption energies for Al-, Si-doped and pristine (4, 0) SWCNTs were determined as −34.688, −87.999 and −10.382 kcal/mol, respectively, whereas corresponding values for metal-doped and pristine (6, 0) SWCNTs are about −43.592, −20.661 and −12.414 kcal/mol, respectively. The results suggest that those bare and metal-doped (4, 0) SWCNTs and (6, 0) Si-SWCNTs can serve as promising sensors in practical applications to detect, recognize and carrier RBV drug for its medicinal drug delivery applications. Based on the NLO properties of (6, 0) Si-SWCNTs and pristine (6, 0) SWCNT (with an acceptable recovery time of 279s and first hyper polarizability value of β = 229.25 × 10 −30 cm 5 esu −1 ), those nanotubes may be possible candidates to be used as the optoelectronic sensor for RBV drug. The appropriate short length of nanotubes was obtained. Graphical abstract: Ribavarin drug adsorption on (4, 0) and (6, 0) SWCNTs. Image 1 Highlights: The appropriate short length of the Al- and Si-doped CNTs are studied for their adsorption ability of RBV drug using the DFT method. RBV chemisorption has occurred on Al-doped (4, 0) and (6, 0) CNTs and (4, 0) Si-CNTs. (6, 0) SWCNTs and (6, 0) Si-SWCNT show superior NLO properties as promising optoelectronic sensors and drug carriers. Pristine and metal-doped (4, 0) SWCNTs can be a proper sensor for detecting, recognising and drug delivery vehicle for RBV drugs.