Stability and electronic properties of armchair boron nitride/carbon nanotubes

Juárez, A. Rodríguez; Anota, E. Chigo; Cocoletzi, Heriberto Hernández; Ramírez, José Saúl Padilla; Castro, Miguel

doi:10.1080/1536383x.2017.1389905

Cited by 62 publications

(21 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…All values are considerable negative values, (i.e., about − 7.0 to − 7.9 eV/atom), which confirm the stability of the constructed nanotubes. The E coh at PBE-PBE/6-31G* level of theory for BNNT(5,5) was also found to be − 7.60 eV/atom, which is fully in agreement with the previous reported value of − 7.59 eV/atom obtained by HSEh1PBE/6–31g(d) method 47 . The values obtained from PBE-PBE functionals is ~ − 0.43 eV/atom more negative than the B3LYP results, which may be due to the more contribution of the Hartree–Fock exchange correlation in PBE-PBE compared to the B3LYP functional.…”

Section: Resultssupporting

confidence: 91%

“…Different values of HLG were reported in the literature for armchair BNNT(5,5), which are depends on the size of the nanotube and the applied DFT methods. As examples, the value of 5.81 eV for B 75 N 75 H 20 nanotube using HSE1PBE/6-31G method were reported by Rodríguez Juárez et al 47 . Where, the value of 4.492 eV were reported by Doust Mohammadi and Abdullah 53 for B 20 N 20 armchair BNNT(5,5) at PBE0/6-311G(d) level of theory.…”

Section: Resultsmentioning

confidence: 76%

See 1 more Smart Citation

Quantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes

Nemati‐Kande

Pourasadi

Aghababaei

et al. 2022

Sci Rep

View full text Add to dashboard Cite

Nanostructures, nowadays, found growing applications in different scientific and industrial areas. Nano-coins, nanosheets, and nanotubes are used in medical applications as sensors or drug delivery substances. The aim of this study is to explore the adsorption of 1-Adamantylamine drug on the pristine armchair boron nitride nanotubes (BNNTs) with BNNT(5,5), BNNT(6,6), and BNNT(7,7) chirality along with the P, As, Al and Ga-doped BNNTs, using the quantum mechanical density functional methods. Considering the fact that dispersion effects are important in the case of weak Van der Waals interactions, computations have been done using B3LYP hybrid functional with the implementation of the D3(BJ) empirical dispersion correction methods. Quantum theory of atoms in molecules, natural bonding orbitals, and Kohn–Sham orbitals were used to investigate the nature and type of the adsorption process. The results showed that, while the adsorption of 1-Adamantylamine on the outer surface of pristine BNNT is physical in nature, doping can improve the ability of detracted BN to adsorb the drug through chemical bonds. Also, it was found that, by increasing the radius of the BNNT the adsorption energy was decreased. In conclusion, results of the present work suggest that, Ga doped nanotube, due the chemisorption, is not an ideal nanotube in drug delivery of 1-Adamantylamine drug, whereas, the other studied cases physiosorbed the drug, and may not have serious problem in release of the 1-Adamantylamine drug.

show abstract

Section: Resultssupporting

confidence: 91%

Section: Resultsmentioning

confidence: 76%

Quantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes

Nemati‐Kande

Pourasadi

Aghababaei

et al. 2022

Sci Rep

View full text Add to dashboard Cite

show abstract

“…On the other hand, the values of of AlNNT, BNNT, and CNT equal 4.644, 5.735, and 0.695 eV, respectively, and reduced considerably due to encapsulation of E3 and K2 forms of FAV drug; similar observation was found in literature [ 16 , 61 , 62 ]; the difference is not less than 1.11, 2.33, and 0.08 eV, respectively. However, since the current study used the zig-zag tube (10,0), values of BNNT and CNT are compared to those of the armchair tubes (5.5), (5.81), and (0.41) eV, respectively, of the study [ 80 ]. In other words, the decrease in energy gaps can be expressed by the term (see Table 5 ).…”

Section: Resultsmentioning

confidence: 99%

A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

et al. 2023

View full text Add to dashboard Cite

Favipiravir (FAV) (6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide) is one of the most effective antiviral drugs which is cited for action against RNA-viral infections of COVID-19. In this study, density functional theory (DFT) calculations were used to investigate three nanotubes (NTs) with FAV drug as delivery systems. The encapsulated systems (ESs) consist of FAV drug inside carbon–carbon, aluminum nitride, and boron nitride. At B3LYP-D/6-31G(d,p) and CPCM/B3LYP-D/6-31G(d,p), the optimization of NTs, FAV, and its tautomeric forms and six ESs was investigated in gas and water environments. Five tautomeric forms of FAV were investigated, two keto forms (K1 and K2) and three enol forms (E1, E2, and E3). The results revealed that E3 and K2 isomeric forms represented the most stable structures in both media; thus, these two forms were encapsulated into the NTs. The stability and the synthesis feasibility of NTs have been proven by calculating their interaction energies. Non-covalent interactions (NCIs) were investigated in the ESs to show the type of NCI with the molecular voids. The binding energies, thermochemical parameters, and recovery times were investigated to understand the mechanism of FAV encapsulation and release. The encapsulated AlNNT systems are more favorable than those of BNNTs and CNTs in gas and aqueous environments with much higher binding energies. The quantum theory of atoms in molecules (QTAIM) and recovery time analysis revealed the easier releasing of E3 from AlNNT over K2 form. Based on molecular docking simulations, we found that E3 and K2 FAV forms showed a high level of resistance to SARS-CoV-6M3M/6LU7/6W9C proteases. Supplementary Information The online version contains supplementary material available at 10.1007/s11224-023-02182-4.

show abstract

“…The Bader charge (Q) analysis gives the information whether or not the base material acts as a donor or acceptor . Moreover, the majority of the adsorption site shows the positive value of Q that denotes the charge transfer from formaldehyde molecule to δ‐P.…”

Section: Outcomes and Discussionmentioning

confidence: 99%

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

2020

View full text Add to dashboard Cite

We investigated the electronic properties and the structural firmness of δ‐phosphorene nanosheet (δ‐P) based on density functional theory. δ‐P shows semiconductor nature with a band gap of 0.363 eV. We used δ‐P sheets to adsorb formaldehyde vapors. The adsorption energy infers the physisorption type of interaction between formaldehyde and δ‐P. The charge transfer analysis reveals that δ‐P acts as acceptor of electrons. The density of state spectrum and band structure maps shows the variation in the energy bandgap of δ‐P, which results from the adsorption of formaldehyde. Also, a noticeable variation in the electron densities has been observed due to formaldehyde interaction with δ‐P. Thus, the result shows that δ‐P sheets can be used as a base substrate for formaldehyde vapors.

show abstract

Stability and electronic properties of armchair boron nitride/carbon nanotubes

Cited by 62 publications

References 49 publications

Quantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes

Quantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes

A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

Contact Info

Product

Resources

About