Abstract:We present a systematic study on structural, electronic, optical properties of C30 fullerene and its six doped counterparts, C10X10Y10 (where, X=B, Al and Y=N, P, As) based on density functional theory calculation. All the fullerenes are energetically stable with cohesive energy per atom ranging from −5 to −8 eV. Chemical reactivity parameters are significantly enhanced due to doping. Further, nonlinear optics reveal that dopants bring remarkable change in polarizability and first hyperpolarizability of C30 de… Show more
“…Figure 3 depicts the effect of doping and interaction with CBZ of the and the percentage variation of the gap, , which measures the percentage variation of of the C 59 X after the CBZ adsorption on the fullerene cage (Table S5 present the numerical values of , , and . The change of the is an important parameter, since the energy gap is directly correlated with electrical conductivity (σ), σ ∝ exp(− E g /2k B T) 73 (T is the temperature, and k B represents Boltzmann constant) so that if the of the doped-fullerene is strongly affected by the presence of CBZ an electronic signal enables identification of the drug. Figure 3 (Top panel) HOMO–LUMO gap energy (E g ) of C 59 X in the complex configuration (C 59 X + CBZ) in vacuum and water (PCM) and (lowest panel) percentual change of E g (ΔE g ) with respect to its value prior to the CBZ adsorption.…”
The global increase in drug consumption exposes the growing need to develop new systems for the detection, capture, and treatment of bioactive molecules. Carbamazepine is one instance of such contaminants at the top of the ranking commonly found in sewage treatment systems. This work, therefore, presents a theoretical study of fullerene C60 and its derivatives with substitutional doping with B, Al, Ga, Si, Ge, N and P, for the detection and capture of carbamazepine is aqueous medium. Solvation effects were included by means of the Polarizable Continuum Solvent method. The results indicate that doped fullerenes are sensitive for the detection of carbamazepine both in gaseous and aquatic environments. Investigation on the intermolecular interactions between the drug and the fullerene molecule were carried out, allowing the characterization of the interactions responsible for stabilizing the adsorption of carbamazepine to the fullerenes. The theoretical survey revealed that fullerenes doped with Al, Ga, Si and Ge chemically adsorb carbamazepine whereas for the case of fullerenes doped with other heteroatoms physisorption is responsible for the molecular recognition. Relying on DFT calculations, the fullerene derivatives C59Al, C59Si and C59Ga are the most suitable to act both as a sensor and to uptake carbamazepine in aquatic environments.
“…Figure 3 depicts the effect of doping and interaction with CBZ of the and the percentage variation of the gap, , which measures the percentage variation of of the C 59 X after the CBZ adsorption on the fullerene cage (Table S5 present the numerical values of , , and . The change of the is an important parameter, since the energy gap is directly correlated with electrical conductivity (σ), σ ∝ exp(− E g /2k B T) 73 (T is the temperature, and k B represents Boltzmann constant) so that if the of the doped-fullerene is strongly affected by the presence of CBZ an electronic signal enables identification of the drug. Figure 3 (Top panel) HOMO–LUMO gap energy (E g ) of C 59 X in the complex configuration (C 59 X + CBZ) in vacuum and water (PCM) and (lowest panel) percentual change of E g (ΔE g ) with respect to its value prior to the CBZ adsorption.…”
The global increase in drug consumption exposes the growing need to develop new systems for the detection, capture, and treatment of bioactive molecules. Carbamazepine is one instance of such contaminants at the top of the ranking commonly found in sewage treatment systems. This work, therefore, presents a theoretical study of fullerene C60 and its derivatives with substitutional doping with B, Al, Ga, Si, Ge, N and P, for the detection and capture of carbamazepine is aqueous medium. Solvation effects were included by means of the Polarizable Continuum Solvent method. The results indicate that doped fullerenes are sensitive for the detection of carbamazepine both in gaseous and aquatic environments. Investigation on the intermolecular interactions between the drug and the fullerene molecule were carried out, allowing the characterization of the interactions responsible for stabilizing the adsorption of carbamazepine to the fullerenes. The theoretical survey revealed that fullerenes doped with Al, Ga, Si and Ge chemically adsorb carbamazepine whereas for the case of fullerenes doped with other heteroatoms physisorption is responsible for the molecular recognition. Relying on DFT calculations, the fullerene derivatives C59Al, C59Si and C59Ga are the most suitable to act both as a sensor and to uptake carbamazepine in aquatic environments.
“…Paul [5] 1). Paul et al [5] reported that the μ of C30 fullerene cage was calculated at 0.12 Debye by B3LYP functional with 6-311 + G (d, p) basis set.…”
Section: Resultsmentioning
confidence: 99%
“…Thanks to this property, it can have the ability to attract extra electrons and form a bound mono or poly-anion. Besides, it is nanostructures that have applications in arti cial photosynthesis and photovoltaic devices [5]. Despite all the theoretical and experimental studies, there are still many de ciencies in the characterization of fullerenes.…”
“…Besides, we have investigated in uence of solvent on optical properties of nitrogen doped carbon molecules. We have calculated N doped carbon molecules with water and DMF as solvent 32,34,[46][47][48] . The data are listing in table 2.…”
Section: Halogen Doping and Halogen-nitrogen Co-doping Moleculesmentioning
confidence: 99%
“…Lu et al reported a novel kind of N and F co-doped CDs with D-π-A conjugated N-CDs-F, which have very bright deep-red emission and can be used for e cient in vivo NIR imaging 27 . To get a better insight about the underlying mechanism and stability of these CDs, chemical reactivity descriptors have been analyzed [28][29][30][31][32][33][34] .…”
Optical properties of N and F doping triangular shaped carbon molecules have been investigated in theory and experiment. The theoretical results showed that carbon molecules with impurity F and Cl have the same characters with pure carbon. Doping N into pure carbon molecule would change the optical rotation at 589nm. For doping N replacing hydrogen atom structures (N-doping 1 and N-doping 2 molecules), the absorption spectra of them are similar to pure carbon molecule. However, for molecules with impurity N atom in benzene ring (N-doping 3 and N-doping 4 molecules), the peaks of wavelength of absorption spectra shift to long wavelength compared to that of pure carbon molecule. Moreover, the delocalization of molecular orbital (MO) is different from pure carbon molecule, which is caused by the impurity N changing the electrons distribution of benzene ring. We have calculated 3 without H and 4 without H molecules which are removing hydrogen atom in nitrogen atom from N-doping 3 and 4. 3 without H and 4 without H molecules have similar optical properties with pure carbon molecule. The results testified that the impurity N and F would not change the optical properties of carbon molecule if impurity did not change the delocalization of all benzene rings.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
