Experimental and theoretical investigation of spontaneous and surface-enhanced Raman scattering (SERS) spectroscopy of pure and boron-doped carbon nanotubes

Abstract

In this paper, due to the importance and abundant applications of carbon nanotubes doped with boron (CNT/B 2 O 3 ) in various industries with changes in the electrical, mechanical and chemical properties, mode identification and intensity of the Raman spectra of pure and boron oxide molecule-doped spectra have been performed. The main task in this paper is to monitor the alteration of the relevant vibrational mode intensities of the pure and B-doped samples. In experimental approach, by utilizing a simple method we synthesized CNT doped with B 2 O 3 using laser ablation in liquid environment technique. The silver nanoparticles were made by the Lee-Meisel method, and then the spontaneous and surface-enhanced Raman scattering (SERS) spectra of pure and B-doped carbon nanotubes were collected. In simulation approach, using the Gauss View and Gaussian software [basis set 6-31G, computational method DFT (B3LYP)], the spontaneous and SERS spectroscopy of pure and B-doped carbon nanotubes was calculated. Due to the presence of silver nanoparticles in the vicinity of carbon nanotube and boron element, SERS intensity to spontaneous Raman (NR) intensity ratio I SERS = I NR increases in the D, G and boron oxide modes of up to 12-fold were observed. A good agreement is found between the computational and the experimental SERS results for the vibrational spectra of the synthesized composite materials.

Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation

“…The outcomes of the two methods had the same trend and confirmed the findings with plain B3LYP. Despite of insufficient description of dispersion in B3LYP, it is the popular functional used in the NTs [ 19 , 54 , 55 ] and it produces suitable results with less computational time. In fact, the QM structures were applied as the initial structures for MC calculations, and our major concerns were to evaluate the interaction of drug with BNNT in aqueous solution by using MC simulation method.…”